REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1il5_1_B DATA FIRST_RESID 1 DATA SEQUENCE IFPKQYPIIN FTTAGATVQS YTNFIRAVRG RLTTGADVRH EIPVLPNRVG DATA SEQUENCE LPINQRFILV ELSNHAELSV TLALDVTNAY VVGYRAGNSA YFFHPDNQED DATA SEQUENCE AEAITHLFTD VQNRYTFAFG GNYDRLEQLA GNLRENIELG NGPLEEAISA DATA SEQUENCE LYYYSTGGTQ LPTLARSFII CIQMISEAAR FQYIEGEMRT RIRYNRRSAP DATA SEQUENCE DPSVITLENS WGRLSTAIQE SNQGAFASPI QLQRRNGSKF SVYDVSILIP DATA SEQUENCE IIALMVYRCA PPPSSQF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.163 176.117 0.077 0.000 1.063 1 I CA 0.000 61.339 61.300 0.064 0.000 1.566 1 I CB 0.000 38.053 38.000 0.088 0.000 1.214 2 F N 5.339 125.276 119.950 -0.021 0.000 2.578 2 F HA 0.414 4.941 4.527 -0.000 0.000 0.376 2 F C -1.792 173.965 175.800 -0.072 0.000 1.085 2 F CA -1.471 56.502 58.000 -0.046 0.000 1.260 2 F CB 0.368 39.323 39.000 -0.075 0.000 1.095 2 F HN 0.278 nan 8.300 nan 0.000 0.573 3 P HA -0.022 nan 4.420 nan 0.000 0.257 3 P C -1.026 176.034 177.300 -0.401 0.000 1.269 3 P CA 0.102 62.916 63.100 -0.478 0.000 1.122 3 P CB 0.162 31.558 31.700 -0.506 0.000 1.285 4 K N 0.866 121.188 120.400 -0.130 0.000 6.195 4 K HA -0.158 4.162 4.320 -0.000 0.000 0.682 4 K C 0.429 177.083 176.600 0.090 0.000 1.565 4 K CA 0.686 56.957 56.287 -0.026 0.000 1.637 4 K CB -1.387 31.079 32.500 -0.057 0.000 1.930 4 K HN 0.665 nan 8.250 nan 0.000 0.344 5 Q N 1.452 121.325 119.800 0.123 0.000 2.432 5 Q HA 0.165 4.505 4.340 -0.000 0.000 0.264 5 Q C -0.213 175.768 176.000 -0.032 0.000 1.035 5 Q CA -0.056 55.780 55.803 0.055 0.000 0.908 5 Q CB 0.344 29.130 28.738 0.080 0.000 1.280 5 Q HN 0.337 nan 8.270 nan 0.000 0.455 6 Y N 1.377 121.722 120.300 0.074 0.000 2.397 6 Y HA 0.172 4.722 4.550 -0.001 0.000 0.335 6 Y C -1.707 174.235 175.900 0.070 0.000 1.213 6 Y CA -2.057 56.081 58.100 0.062 0.000 1.391 6 Y CB -0.193 38.276 38.460 0.014 0.000 1.293 6 Y HN 0.580 nan 8.280 nan 0.000 0.557 7 P HA 0.135 nan 4.420 nan 0.000 0.268 7 P C -0.668 176.730 177.300 0.163 0.000 1.205 7 P CA 0.349 63.546 63.100 0.161 0.000 0.771 7 P CB 0.967 32.745 31.700 0.130 0.000 0.858 8 I N 3.268 123.925 120.570 0.145 0.000 2.441 8 I HA 0.372 4.542 4.170 -0.000 0.000 0.295 8 I C 0.178 176.385 176.117 0.150 0.000 0.994 8 I CA -1.010 60.383 61.300 0.155 0.000 1.144 8 I CB 1.688 39.778 38.000 0.149 0.000 1.314 8 I HN 0.092 nan 8.210 nan 0.000 0.445 9 I N 4.903 125.582 120.570 0.181 0.000 2.406 9 I HA 0.337 4.507 4.170 -0.000 0.000 0.290 9 I C -0.495 175.776 176.117 0.258 0.000 0.999 9 I CA -0.683 60.747 61.300 0.218 0.000 1.124 9 I CB 1.302 39.446 38.000 0.239 0.000 1.289 9 I HN 0.573 nan 8.210 nan 0.000 0.441 10 N N 5.784 124.615 118.700 0.219 0.000 2.456 10 N HA 0.668 5.408 4.740 -0.000 0.000 0.296 10 N C -1.078 174.533 175.510 0.167 0.000 1.102 10 N CA -0.336 52.812 53.050 0.165 0.000 0.924 10 N CB 1.976 40.523 38.487 0.100 0.000 1.186 10 N HN 0.432 nan 8.380 nan 0.000 0.492 11 F N 0.220 120.067 119.950 -0.172 0.000 2.631 11 F HA 0.635 5.162 4.527 -0.000 0.000 0.308 11 F C -1.021 174.642 175.800 -0.227 0.000 1.097 11 F CA -0.474 57.302 58.000 -0.373 0.000 0.952 11 F CB 2.040 40.378 39.000 -1.104 0.000 1.307 11 F HN 0.326 nan 8.300 nan 0.000 0.450 12 T N 1.609 115.485 114.554 -1.130 0.000 2.933 12 T HA 0.362 4.711 4.350 -0.000 0.000 0.305 12 T C 0.392 174.512 174.700 -0.966 0.000 1.092 12 T CA 0.175 61.806 62.100 -0.781 0.000 1.008 12 T CB 1.324 69.975 68.868 -0.362 0.000 1.102 12 T HN 0.824 nan 8.240 nan 0.000 0.469 13 T N 1.510 115.731 114.554 -0.555 0.000 3.113 13 T HA 0.285 4.635 4.350 -0.000 0.000 0.256 13 T C 2.027 176.603 174.700 -0.206 0.000 1.131 13 T CA 0.623 62.519 62.100 -0.340 0.000 1.074 13 T CB -0.186 68.588 68.868 -0.156 0.000 0.944 13 T HN 0.672 nan 8.240 nan 0.000 0.516 14 A N 2.490 125.208 122.820 -0.170 0.000 1.862 14 A HA 0.233 4.553 4.320 -0.000 0.000 0.214 14 A C 2.120 179.615 177.584 -0.148 0.000 1.228 14 A CA 1.355 53.338 52.037 -0.090 0.000 0.665 14 A CB -1.427 17.583 19.000 0.017 0.000 0.845 14 A HN 0.663 nan 8.150 nan 0.000 0.459 15 G N -0.627 108.103 108.800 -0.118 0.000 3.943 15 G HA2 0.500 4.460 3.960 -0.000 0.000 0.275 15 G HA3 0.500 4.460 3.960 -0.000 0.000 0.275 15 G C 0.229 175.083 174.900 -0.076 0.000 1.234 15 G CA 0.384 45.428 45.100 -0.092 0.000 1.522 15 G HN 0.909 nan 8.290 nan 0.000 0.636 16 A N 1.558 124.323 122.820 -0.092 0.000 2.545 16 A HA 0.524 4.843 4.320 -0.000 0.000 0.253 16 A C 0.979 178.569 177.584 0.012 0.000 1.074 16 A CA 0.757 52.773 52.037 -0.034 0.000 0.760 16 A CB -0.122 18.860 19.000 -0.029 0.000 1.005 16 A HN 0.874 nan 8.150 nan 0.000 0.506 17 T N -0.846 113.750 114.554 0.069 0.000 2.883 17 T HA 0.480 4.830 4.350 -0.000 0.000 0.296 17 T C 0.897 175.665 174.700 0.114 0.000 1.117 17 T CA -0.143 61.991 62.100 0.057 0.000 1.006 17 T CB 0.970 69.864 68.868 0.043 0.000 1.191 17 T HN 0.356 nan 8.240 nan 0.000 0.508 18 V N 1.155 121.110 119.914 0.069 0.000 2.255 18 V HA -0.211 3.909 4.120 -0.000 0.000 0.247 18 V C 3.009 179.201 176.094 0.163 0.000 1.051 18 V CA 2.412 64.774 62.300 0.103 0.000 1.018 18 V CB -0.954 30.887 31.823 0.029 0.000 0.641 18 V HN 1.031 nan 8.190 nan 0.000 0.445 19 Q N 0.330 120.197 119.800 0.112 0.000 2.096 19 Q HA -0.240 4.100 4.340 -0.000 0.000 0.204 19 Q C 2.422 178.513 176.000 0.151 0.000 0.982 19 Q CA 2.392 58.259 55.803 0.108 0.000 0.850 19 Q CB -0.159 28.622 28.738 0.073 0.000 0.901 19 Q HN 0.834 nan 8.270 nan 0.000 0.422 20 S N -0.544 115.271 115.700 0.192 0.000 2.368 20 S HA -0.224 4.246 4.470 -0.000 0.000 0.225 20 S C 1.849 176.682 174.600 0.389 0.000 1.030 20 S CA 1.185 59.544 58.200 0.264 0.000 0.999 20 S CB -0.911 62.439 63.200 0.250 0.000 0.844 20 S HN 0.608 nan 8.310 nan 0.000 0.459 21 Y N 3.122 123.583 120.300 0.269 0.000 2.200 21 Y HA -0.086 4.464 4.550 -0.000 0.000 0.290 21 Y C 2.532 178.505 175.900 0.121 0.000 1.137 21 Y CA 1.737 59.942 58.100 0.175 0.000 1.163 21 Y CB -1.074 37.457 38.460 0.119 0.000 0.988 21 Y HN 0.281 nan 8.280 nan 0.000 0.518 22 T N 0.712 115.308 114.554 0.070 0.000 2.622 22 T HA -0.212 4.138 4.350 -0.000 0.000 0.266 22 T C 1.583 176.238 174.700 -0.075 0.000 1.047 22 T CA 1.858 63.929 62.100 -0.048 0.000 1.159 22 T CB -0.506 68.389 68.868 0.044 0.000 0.863 22 T HN 0.323 nan 8.240 nan 0.000 0.422 23 N N 0.777 119.494 118.700 0.027 0.000 2.149 23 N HA -0.060 4.680 4.740 -0.000 0.000 0.188 23 N C 1.410 176.944 175.510 0.039 0.000 1.019 23 N CA 0.764 53.838 53.050 0.040 0.000 0.857 23 N CB -0.529 38.013 38.487 0.091 0.000 0.997 23 N HN 0.338 nan 8.380 nan 0.000 0.426 24 F N 1.615 121.501 119.950 -0.107 0.000 2.046 24 F HA -0.130 4.397 4.527 -0.000 0.000 0.297 24 F C 1.914 177.567 175.800 -0.246 0.000 1.123 24 F CA 1.222 59.125 58.000 -0.163 0.000 1.199 24 F CB -0.505 38.304 39.000 -0.320 0.000 0.972 24 F HN -0.088 nan 8.300 nan 0.000 0.474 25 I N 0.964 121.085 120.570 -0.749 0.000 2.208 25 I HA -0.264 3.905 4.170 -0.000 0.000 0.245 25 I C 2.514 178.372 176.117 -0.432 0.000 1.097 25 I CA 1.455 62.291 61.300 -0.774 0.000 1.363 25 I CB -1.355 36.239 38.000 -0.677 0.000 1.051 25 I HN 0.258 nan 8.210 nan 0.000 0.413 26 R N 0.631 120.968 120.500 -0.271 0.000 2.120 26 R HA -0.095 4.244 4.340 -0.000 0.000 0.234 26 R C 2.306 178.530 176.300 -0.127 0.000 1.123 26 R CA 1.392 57.401 56.100 -0.152 0.000 0.975 26 R CB -0.315 29.935 30.300 -0.084 0.000 0.866 26 R HN 0.366 nan 8.270 nan 0.000 0.446 27 A N 0.803 123.542 122.820 -0.134 0.000 1.897 27 A HA -0.075 4.245 4.320 -0.000 0.000 0.215 27 A C 2.379 179.895 177.584 -0.113 0.000 1.181 27 A CA 1.073 53.066 52.037 -0.074 0.000 0.620 27 A CB -0.449 18.549 19.000 -0.002 0.000 0.821 27 A HN 0.082 nan 8.150 nan 0.000 0.443 28 V N 0.296 120.064 119.914 -0.243 0.000 2.287 28 V HA -0.313 3.807 4.120 -0.000 0.000 0.248 28 V C 2.650 178.652 176.094 -0.154 0.000 1.053 28 V CA 2.373 64.531 62.300 -0.238 0.000 1.027 28 V CB -0.901 30.658 31.823 -0.440 0.000 0.646 28 V HN 0.526 nan 8.190 nan 0.000 0.447 29 R N 0.239 120.640 120.500 -0.165 0.000 2.073 29 R HA -0.110 4.230 4.340 -0.000 0.000 0.234 29 R C 2.491 178.757 176.300 -0.057 0.000 1.134 29 R CA 1.506 57.545 56.100 -0.102 0.000 0.952 29 R CB -0.933 29.308 30.300 -0.098 0.000 0.850 29 R HN 0.590 nan 8.270 nan 0.000 0.433 30 G N 0.449 109.217 108.800 -0.053 0.000 2.479 30 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.220 30 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.220 30 G C 1.569 176.463 174.900 -0.010 0.000 1.115 30 G CA 0.544 45.630 45.100 -0.023 0.000 0.757 30 G HN 0.158 nan 8.290 nan 0.000 0.560 31 R N -0.490 120.000 120.500 -0.016 0.000 2.156 31 R HA 0.346 4.686 4.340 -0.000 0.000 0.207 31 R C 2.442 178.743 176.300 0.001 0.000 1.040 31 R CA 0.397 56.499 56.100 0.003 0.000 1.013 31 R CB -0.365 29.943 30.300 0.013 0.000 0.931 31 R HN 0.362 nan 8.270 nan 0.000 0.465 32 L N -0.260 120.954 121.223 -0.015 0.000 2.095 32 L HA 0.064 4.404 4.340 -0.000 0.000 0.204 32 L C 0.485 177.356 176.870 0.001 0.000 1.080 32 L CA 0.721 55.554 54.840 -0.011 0.000 0.759 32 L CB -0.429 41.617 42.059 -0.022 0.000 0.914 32 L HN 0.026 nan 8.230 nan 0.000 0.439 33 T N 0.356 114.910 114.554 0.001 0.000 2.871 33 T HA -0.055 4.295 4.350 -0.000 0.000 0.296 33 T C 1.206 175.914 174.700 0.013 0.000 0.998 33 T CA 0.157 62.264 62.100 0.012 0.000 1.162 33 T CB 0.837 69.710 68.868 0.008 0.000 0.947 33 T HN 0.238 nan 8.240 nan 0.000 0.536 34 T N 2.996 117.561 114.554 0.018 0.000 3.155 34 T HA 0.185 4.535 4.350 -0.000 0.000 0.264 34 T C 1.863 176.573 174.700 0.017 0.000 1.160 34 T CA 0.486 62.594 62.100 0.013 0.000 1.075 34 T CB -0.487 68.389 68.868 0.013 0.000 0.921 34 T HN 0.985 nan 8.240 nan 0.000 0.533 35 G N 1.577 110.389 108.800 0.019 0.000 5.155 35 G HA2 -0.260 3.699 3.960 -0.000 0.000 0.239 35 G HA3 -0.260 3.699 3.960 -0.000 0.000 0.239 35 G C 0.617 175.531 174.900 0.024 0.000 1.409 35 G CA 0.110 45.222 45.100 0.021 0.000 0.927 35 G HN 0.926 nan 8.290 nan 0.000 0.710 36 A N 0.004 122.840 122.820 0.027 0.000 2.260 36 A HA 0.545 4.865 4.320 -0.000 0.000 0.278 36 A C 0.884 178.487 177.584 0.032 0.000 1.269 36 A CA 1.592 53.648 52.037 0.032 0.000 0.824 36 A CB -0.291 18.731 19.000 0.036 0.000 1.238 36 A HN 2.159 nan 8.150 nan 0.000 0.507 37 D N -2.410 118.009 120.400 0.033 0.000 3.133 37 D HA -0.088 4.552 4.640 -0.000 0.000 0.239 37 D C -0.860 175.452 176.300 0.020 0.000 1.136 37 D CA 1.183 55.205 54.000 0.037 0.000 0.898 37 D CB -1.091 39.753 40.800 0.073 0.000 0.959 37 D HN 1.109 nan 8.370 nan 0.000 0.415 38 V N 4.083 123.993 119.914 -0.007 0.000 2.483 38 V HA 0.650 4.770 4.120 -0.000 0.000 0.297 38 V C -0.391 175.670 176.094 -0.055 0.000 1.027 38 V CA -0.644 61.646 62.300 -0.016 0.000 0.855 38 V CB 1.409 33.225 31.823 -0.011 0.000 0.995 38 V HN 0.336 nan 8.190 nan 0.000 0.424 39 R N 5.380 125.845 120.500 -0.058 0.000 2.494 39 R HA 0.594 4.934 4.340 -0.000 0.000 0.305 39 R C -0.184 176.085 176.300 -0.052 0.000 0.959 39 R CA -0.786 55.231 56.100 -0.139 0.000 0.864 39 R CB 0.854 31.049 30.300 -0.174 0.000 1.159 39 R HN 0.898 nan 8.270 nan 0.000 0.446 40 H N 2.228 121.285 119.070 -0.021 0.000 2.791 40 H HA -0.188 4.368 4.556 -0.000 0.000 0.302 40 H C -0.129 175.199 175.328 -0.002 0.000 1.198 40 H CA 1.143 57.185 56.048 -0.009 0.000 1.145 40 H CB -1.295 28.474 29.762 0.011 0.000 1.385 40 H HN 1.001 nan 8.280 nan 0.000 0.409 41 E N -2.506 117.737 120.200 0.072 0.000 3.916 41 E HA -0.240 4.109 4.350 -0.000 0.000 0.331 41 E C 0.007 176.640 176.600 0.055 0.000 0.729 41 E CA 1.144 57.573 56.400 0.047 0.000 1.222 41 E CB -0.924 28.807 29.700 0.051 0.000 1.633 41 E HN 0.545 nan 8.360 nan 0.000 0.437 42 I N 1.558 122.171 120.570 0.071 0.000 2.312 42 I HA 0.274 4.444 4.170 -0.000 0.000 0.290 42 I C -2.319 173.825 176.117 0.045 0.000 1.008 42 I CA -2.184 59.157 61.300 0.069 0.000 1.226 42 I CB 0.917 38.974 38.000 0.095 0.000 1.371 42 I HN -0.255 nan 8.210 nan 0.000 0.468 43 P HA 0.109 nan 4.420 nan 0.000 0.271 43 P C -0.730 176.598 177.300 0.046 0.000 1.216 43 P CA -0.095 63.027 63.100 0.037 0.000 0.776 43 P CB 0.823 32.543 31.700 0.034 0.000 0.881 44 V N 3.936 123.879 119.914 0.049 0.000 2.667 44 V HA 0.280 4.400 4.120 -0.000 0.000 0.308 44 V C 0.346 176.495 176.094 0.091 0.000 1.048 44 V CA -0.935 61.406 62.300 0.068 0.000 0.928 44 V CB 1.590 33.456 31.823 0.071 0.000 1.004 44 V HN 0.366 nan 8.190 nan 0.000 0.444 45 L N 4.886 126.176 121.223 0.112 0.000 2.453 45 L HA 0.385 4.725 4.340 -0.000 0.000 0.261 45 L C -1.880 175.034 176.870 0.072 0.000 1.179 45 L CA -1.448 53.448 54.840 0.094 0.000 0.813 45 L CB 0.460 42.594 42.059 0.124 0.000 1.110 45 L HN 0.463 nan 8.230 nan 0.000 0.466 46 P HA 0.009 nan 4.420 nan 0.000 0.272 46 P C -0.569 176.614 177.300 -0.195 0.000 1.223 46 P CA -0.507 62.540 63.100 -0.088 0.000 0.784 46 P CB 0.608 32.258 31.700 -0.082 0.000 0.923 47 N N 1.518 119.962 118.700 -0.426 0.000 2.497 47 N HA 0.008 4.748 4.740 -0.000 0.000 0.271 47 N C 1.418 176.754 175.510 -0.291 0.000 1.142 47 N CA -0.275 52.416 53.050 -0.599 0.000 0.965 47 N CB 0.490 38.387 38.487 -0.983 0.000 1.077 47 N HN 0.328 nan 8.380 nan 0.000 0.462 48 R N 2.186 122.568 120.500 -0.195 0.000 2.161 48 R HA 0.047 4.387 4.340 -0.000 0.000 0.213 48 R C 1.218 177.453 176.300 -0.108 0.000 1.055 48 R CA 0.532 56.555 56.100 -0.128 0.000 0.996 48 R CB -0.565 29.686 30.300 -0.081 0.000 0.901 48 R HN 0.284 nan 8.270 nan 0.000 0.456 49 V N 1.128 120.976 119.914 -0.110 0.000 2.527 49 V HA -0.168 3.951 4.120 -0.000 0.000 0.255 49 V C 1.628 177.679 176.094 -0.071 0.000 1.081 49 V CA 1.944 64.199 62.300 -0.075 0.000 1.092 49 V CB -0.426 31.358 31.823 -0.064 0.000 0.673 49 V HN 0.752 nan 8.190 nan 0.000 0.470 50 G N -0.926 107.818 108.800 -0.094 0.000 5.253 50 G HA2 0.369 4.329 3.960 -0.000 0.000 0.238 50 G HA3 0.369 4.329 3.960 -0.000 0.000 0.238 50 G C -0.680 174.171 174.900 -0.081 0.000 0.867 50 G CA -0.284 44.772 45.100 -0.075 0.000 0.717 50 G HN 0.218 nan 8.290 nan 0.000 0.405 51 L N 1.907 123.073 121.223 -0.094 0.000 2.281 51 L HA 0.600 4.940 4.340 -0.000 0.000 0.285 51 L C -2.172 174.653 176.870 -0.076 0.000 1.074 51 L CA -2.167 52.617 54.840 -0.094 0.000 0.817 51 L CB 0.812 42.798 42.059 -0.121 0.000 1.168 51 L HN -0.141 nan 8.230 nan 0.000 0.434 52 P HA 0.129 nan 4.420 nan 0.000 0.264 52 P C 1.081 178.363 177.300 -0.029 0.000 1.193 52 P CA 0.083 63.159 63.100 -0.040 0.000 0.763 52 P CB 0.548 32.231 31.700 -0.027 0.000 0.810 53 I N 2.021 122.571 120.570 -0.034 0.000 2.248 53 I HA -0.317 3.853 4.170 -0.000 0.000 0.248 53 I C 1.498 177.726 176.117 0.186 0.000 1.107 53 I CA 1.529 62.827 61.300 -0.003 0.000 1.373 53 I CB -0.672 37.245 38.000 -0.139 0.000 1.055 53 I HN 0.455 nan 8.210 nan 0.000 0.418 54 N N 0.973 119.767 118.700 0.156 0.000 2.567 54 N HA -0.152 4.588 4.740 -0.000 0.000 0.195 54 N C 0.866 176.555 175.510 0.299 0.000 1.242 54 N CA 0.618 53.818 53.050 0.249 0.000 0.884 54 N CB -0.297 38.219 38.487 0.047 0.000 1.007 54 N HN 0.547 nan 8.380 nan 0.000 0.450 55 Q N -1.407 118.541 119.800 0.247 0.000 2.036 55 Q HA 0.284 4.624 4.340 -0.000 0.000 0.208 55 Q C 0.808 176.799 176.000 -0.015 0.000 0.770 55 Q CA -0.437 55.454 55.803 0.147 0.000 0.992 55 Q CB 0.619 29.386 28.738 0.049 0.000 1.209 55 Q HN 0.064 nan 8.270 nan 0.000 0.445 56 R N -0.133 120.282 120.500 -0.142 0.000 2.193 56 R HA 0.127 4.467 4.340 -0.000 0.000 0.213 56 R C -0.067 175.608 176.300 -1.041 0.000 1.055 56 R CA 0.923 56.642 56.100 -0.635 0.000 0.995 56 R CB 0.296 30.061 30.300 -0.893 0.000 0.893 56 R HN 0.045 nan 8.270 nan 0.000 0.459 57 F N -0.927 118.753 119.950 -0.450 0.000 2.603 57 F HA 0.549 5.076 4.527 -0.000 0.000 0.317 57 F C 0.003 175.545 175.800 -0.430 0.000 1.066 57 F CA -1.036 56.626 58.000 -0.563 0.000 0.941 57 F CB 1.541 40.011 39.000 -0.884 0.000 1.291 57 F HN -0.348 nan 8.300 nan 0.000 0.472 58 I N 2.482 123.038 120.570 -0.024 0.000 2.569 58 I HA 0.362 4.532 4.170 -0.000 0.000 0.290 58 I C -1.259 174.909 176.117 0.085 0.000 1.088 58 I CA -0.642 60.690 61.300 0.054 0.000 1.047 58 I CB 2.247 40.281 38.000 0.056 0.000 1.237 58 I HN 0.316 nan 8.210 nan 0.000 0.421 59 L N 6.175 127.478 121.223 0.134 0.000 2.289 59 L HA 0.573 4.912 4.340 -0.000 0.000 0.285 59 L C -0.672 176.318 176.870 0.201 0.000 1.049 59 L CA -0.897 54.051 54.840 0.181 0.000 0.804 59 L CB 1.622 43.813 42.059 0.220 0.000 1.195 59 L HN 0.254 nan 8.230 nan 0.000 0.428 60 V N 2.534 122.586 119.914 0.230 0.000 2.407 60 V HA 0.234 4.353 4.120 -0.000 0.000 0.291 60 V C -0.091 176.147 176.094 0.240 0.000 1.018 60 V CA -0.607 61.849 62.300 0.260 0.000 0.842 60 V CB 1.645 33.647 31.823 0.297 0.000 0.996 60 V HN 0.737 nan 8.190 nan 0.000 0.426 61 E N 4.575 124.900 120.200 0.209 0.000 2.014 61 E HA 0.394 4.744 4.350 -0.000 0.000 0.275 61 E C -1.313 175.356 176.600 0.115 0.000 0.997 61 E CA -0.786 55.705 56.400 0.152 0.000 0.804 61 E CB 0.920 30.693 29.700 0.122 0.000 1.090 61 E HN 0.498 nan 8.360 nan 0.000 0.401 62 L N 3.644 124.932 121.223 0.108 0.000 2.278 62 L HA 0.206 4.546 4.340 -0.000 0.000 0.287 62 L C -0.209 176.660 176.870 -0.002 0.000 1.072 62 L CA 0.252 55.135 54.840 0.071 0.000 0.819 62 L CB 1.420 43.542 42.059 0.104 0.000 1.176 62 L HN 0.363 nan 8.230 nan 0.000 0.435 63 S N 2.796 118.451 115.700 -0.075 0.000 2.437 63 S HA 0.480 4.950 4.470 -0.000 0.000 0.305 63 S C -0.210 174.306 174.600 -0.140 0.000 1.109 63 S CA -0.775 57.361 58.200 -0.106 0.000 1.099 63 S CB 1.149 64.284 63.200 -0.108 0.000 1.004 63 S HN 0.511 nan 8.310 nan 0.000 0.475 64 N N 1.417 120.046 118.700 -0.119 0.000 2.492 64 N HA 0.131 4.871 4.740 -0.000 0.000 0.289 64 N C -0.358 175.107 175.510 -0.075 0.000 1.133 64 N CA -0.478 52.516 53.050 -0.093 0.000 0.961 64 N CB 0.617 39.053 38.487 -0.085 0.000 1.186 64 N HN 0.701 nan 8.380 nan 0.000 0.493 65 H N 2.205 121.203 119.070 -0.119 0.000 3.268 65 H HA 0.333 4.888 4.556 -0.001 0.000 0.213 65 H C -0.694 174.585 175.328 -0.082 0.000 1.858 65 H CA 0.311 56.299 56.048 -0.100 0.000 1.386 65 H CB -0.441 29.267 29.762 -0.091 0.000 1.734 65 H HN 0.538 nan 8.280 nan 0.000 0.612 66 A N 2.847 125.545 122.820 -0.203 0.000 2.554 66 A HA 0.112 4.431 4.320 -0.000 0.000 0.203 66 A C 0.632 178.103 177.584 -0.188 0.000 1.559 66 A CA -0.012 51.921 52.037 -0.173 0.000 1.389 66 A CB 0.244 19.203 19.000 -0.069 0.000 1.071 66 A HN 0.506 nan 8.150 nan 0.000 0.521 67 E N -0.959 119.114 120.200 -0.211 0.000 3.680 67 E HA -0.212 4.138 4.350 -0.000 0.000 0.309 67 E C -0.050 176.379 176.600 -0.284 0.000 0.793 67 E CA 1.332 57.610 56.400 -0.203 0.000 1.083 67 E CB -1.837 27.765 29.700 -0.164 0.000 1.548 67 E HN 0.752 nan 8.360 nan 0.000 0.456 68 L N 0.229 121.248 121.223 -0.340 0.000 2.357 68 L HA 0.528 4.868 4.340 -0.000 0.000 0.273 68 L C 0.575 177.248 176.870 -0.329 0.000 1.080 68 L CA -0.250 54.255 54.840 -0.558 0.000 0.803 68 L CB 1.744 43.475 42.059 -0.546 0.000 1.174 68 L HN -0.086 nan 8.230 nan 0.000 0.443 69 S N 1.312 116.839 115.700 -0.288 0.000 2.541 69 S HA 0.759 5.229 4.470 -0.000 0.000 0.271 69 S C -1.298 173.331 174.600 0.049 0.000 1.133 69 S CA -0.466 57.685 58.200 -0.082 0.000 0.876 69 S CB 1.996 65.165 63.200 -0.052 0.000 1.105 69 S HN 0.263 nan 8.310 nan 0.000 0.470 70 V N 3.139 123.099 119.914 0.076 0.000 2.668 70 V HA 0.500 4.620 4.120 -0.000 0.000 0.304 70 V C -0.589 175.587 176.094 0.136 0.000 1.071 70 V CA -0.667 61.718 62.300 0.142 0.000 0.894 70 V CB 2.184 34.087 31.823 0.133 0.000 1.008 70 V HN 0.918 nan 8.190 nan 0.000 0.425 71 T N 6.408 121.039 114.554 0.129 0.000 2.753 71 T HA 0.520 4.870 4.350 -0.000 0.000 0.297 71 T C -0.407 174.455 174.700 0.271 0.000 0.981 71 T CA -0.415 61.787 62.100 0.170 0.000 0.956 71 T CB 0.553 69.503 68.868 0.137 0.000 0.936 71 T HN 0.200 nan 8.240 nan 0.000 0.463 72 L N 2.923 124.325 121.223 0.298 0.000 2.312 72 L HA 0.635 4.974 4.340 -0.000 0.000 0.281 72 L C 0.563 177.632 176.870 0.331 0.000 1.070 72 L CA -0.704 54.334 54.840 0.330 0.000 0.805 72 L CB 0.777 42.990 42.059 0.257 0.000 1.174 72 L HN 0.709 nan 8.230 nan 0.000 0.434 73 A N 5.722 128.745 122.820 0.338 0.000 2.252 73 A HA 0.628 4.947 4.320 -0.000 0.000 0.309 73 A C -0.300 177.395 177.584 0.186 0.000 1.285 73 A CA -0.460 51.691 52.037 0.189 0.000 0.900 73 A CB 0.251 19.265 19.000 0.024 0.000 1.157 73 A HN 0.686 nan 8.150 nan 0.000 0.536 74 L N 2.381 123.702 121.223 0.163 0.000 2.289 74 L HA 0.292 4.632 4.340 -0.000 0.000 0.285 74 L C -0.144 176.842 176.870 0.194 0.000 1.049 74 L CA -0.807 54.126 54.840 0.155 0.000 0.804 74 L CB 1.426 43.536 42.059 0.086 0.000 1.195 74 L HN 0.633 nan 8.230 nan 0.000 0.428 75 D N 2.318 122.845 120.400 0.210 0.000 2.325 75 D HA 0.080 4.720 4.640 -0.000 0.000 0.251 75 D C 0.986 177.286 176.300 -0.001 0.000 1.196 75 D CA -0.198 53.868 54.000 0.109 0.000 0.866 75 D CB 1.898 42.798 40.800 0.167 0.000 1.101 75 D HN 0.234 nan 8.370 nan 0.000 0.476 76 V N 3.604 123.450 119.914 -0.113 0.000 2.380 76 V HA -0.297 3.822 4.120 -0.000 0.000 0.251 76 V C 2.587 178.667 176.094 -0.023 0.000 1.063 76 V CA 2.396 64.653 62.300 -0.071 0.000 1.055 76 V CB -1.153 30.604 31.823 -0.111 0.000 0.657 76 V HN 0.772 nan 8.190 nan 0.000 0.455 77 T N -0.048 114.480 114.554 -0.044 0.000 2.849 77 T HA -0.173 4.177 4.350 -0.000 0.000 0.270 77 T C 1.180 175.955 174.700 0.126 0.000 1.066 77 T CA 1.788 63.896 62.100 0.014 0.000 1.130 77 T CB -0.390 68.465 68.868 -0.022 0.000 0.864 77 T HN 0.711 nan 8.240 nan 0.000 0.481 78 N N -0.033 118.760 118.700 0.155 0.000 2.036 78 N HA 0.422 5.162 4.740 -0.000 0.000 0.228 78 N C 0.842 176.424 175.510 0.119 0.000 1.368 78 N CA 0.292 53.511 53.050 0.281 0.000 0.846 78 N CB -0.010 38.650 38.487 0.288 0.000 1.145 78 N HN 0.546 nan 8.380 nan 0.000 0.502 79 A N -0.727 122.138 122.820 0.075 0.000 2.816 79 A HA -0.284 4.036 4.320 -0.000 0.000 0.270 79 A C -0.376 177.229 177.584 0.036 0.000 1.413 79 A CA 0.912 52.952 52.037 0.005 0.000 0.866 79 A CB -2.773 16.170 19.000 -0.096 0.000 1.032 79 A HN 0.625 nan 8.150 nan 0.000 0.642 80 Y N -1.088 119.194 120.300 -0.030 0.000 2.335 80 Y HA 0.484 5.033 4.550 -0.000 0.000 0.323 80 Y C 0.694 176.648 175.900 0.089 0.000 1.224 80 Y CA -0.228 57.867 58.100 -0.009 0.000 1.241 80 Y CB 1.313 39.761 38.460 -0.019 0.000 1.235 80 Y HN 0.205 nan 8.280 nan 0.000 0.492 81 V N 6.159 125.973 119.914 -0.167 0.000 2.508 81 V HA 0.003 4.123 4.120 -0.000 0.000 0.281 81 V C 0.726 177.020 176.094 0.333 0.000 1.041 81 V CA 0.247 62.596 62.300 0.083 0.000 1.016 81 V CB 0.635 32.492 31.823 0.057 0.000 0.984 81 V HN 0.827 nan 8.190 nan 0.000 0.478 82 V N 2.125 122.251 119.914 0.353 0.000 3.125 82 V HA 0.701 4.821 4.120 -0.000 0.000 0.249 82 V C 0.790 177.089 176.094 0.341 0.000 1.113 82 V CA 1.107 63.665 62.300 0.430 0.000 1.106 82 V CB -0.056 31.969 31.823 0.336 0.000 0.768 82 V HN 1.001 nan 8.190 nan 0.000 0.468 83 G N -0.343 108.614 108.800 0.261 0.000 2.430 83 G HA2 0.561 4.521 3.960 -0.000 0.000 0.300 83 G HA3 0.561 4.521 3.960 -0.000 0.000 0.300 83 G C -1.874 173.227 174.900 0.336 0.000 1.330 83 G CA -0.185 45.006 45.100 0.151 0.000 0.813 83 G HN 0.952 nan 8.290 nan 0.000 0.487 84 Y N -1.071 119.241 120.300 0.019 0.000 2.571 84 Y HA 0.848 5.398 4.550 -0.000 0.000 0.341 84 Y C -0.701 175.018 175.900 -0.302 0.000 1.076 84 Y CA -1.823 56.285 58.100 0.014 0.000 1.029 84 Y CB 1.734 40.251 38.460 0.093 0.000 1.308 84 Y HN 0.610 nan 8.280 nan 0.000 0.461 85 R N 2.667 122.775 120.500 -0.653 0.000 2.239 85 R HA 0.717 5.056 4.340 -0.000 0.000 0.332 85 R C -1.095 174.989 176.300 -0.360 0.000 0.988 85 R CA -0.437 55.124 56.100 -0.900 0.000 0.859 85 R CB 0.850 30.276 30.300 -1.457 0.000 1.148 85 R HN 1.007 nan 8.270 nan 0.000 0.482 86 A N 3.829 126.472 122.820 -0.295 0.000 3.078 86 A HA 0.401 4.721 4.320 -0.000 0.000 0.279 86 A C 1.186 178.692 177.584 -0.130 0.000 1.594 86 A CA 0.309 52.315 52.037 -0.052 0.000 1.301 86 A CB -0.378 18.664 19.000 0.070 0.000 1.162 86 A HN 1.098 nan 8.150 nan 0.000 0.585 87 G N 2.124 110.878 108.800 -0.077 0.000 4.230 87 G HA2 -0.511 3.449 3.960 -0.000 0.000 0.340 87 G HA3 -0.511 3.449 3.960 -0.000 0.000 0.340 87 G C 1.357 176.192 174.900 -0.108 0.000 1.315 87 G CA 1.240 46.307 45.100 -0.055 0.000 1.033 87 G HN 0.836 nan 8.290 nan 0.000 0.741 88 N N 1.233 119.862 118.700 -0.118 0.000 2.416 88 N HA 0.248 4.988 4.740 -0.000 0.000 0.177 88 N C 0.687 176.112 175.510 -0.141 0.000 1.036 88 N CA 1.497 54.482 53.050 -0.108 0.000 0.901 88 N CB 0.181 38.616 38.487 -0.087 0.000 0.976 88 N HN 0.549 nan 8.380 nan 0.000 0.444 89 S N -1.123 114.467 115.700 -0.183 0.000 2.599 89 S HA 0.814 5.284 4.470 -0.000 0.000 0.294 89 S C -1.308 172.998 174.600 -0.490 0.000 1.094 89 S CA -0.782 57.252 58.200 -0.277 0.000 0.931 89 S CB 2.007 65.111 63.200 -0.160 0.000 1.093 89 S HN 0.256 nan 8.310 nan 0.000 0.488 90 A N 1.500 123.929 122.820 -0.651 0.000 2.371 90 A HA 0.814 5.134 4.320 -0.000 0.000 0.311 90 A C -1.851 175.095 177.584 -1.063 0.000 1.068 90 A CA -0.547 51.003 52.037 -0.811 0.000 0.744 90 A CB 0.604 19.308 19.000 -0.493 0.000 1.239 90 A HN 0.727 nan 8.150 nan 0.000 0.435 91 Y N 0.498 120.190 120.300 -1.014 0.000 2.409 91 Y HA 0.700 5.249 4.550 -0.000 0.000 0.343 91 Y C -0.692 174.610 175.900 -0.996 0.000 0.973 91 Y CA -0.560 57.029 58.100 -0.851 0.000 1.064 91 Y CB 2.039 40.154 38.460 -0.576 0.000 1.207 91 Y HN 0.594 nan 8.280 nan 0.000 0.452 92 F N 1.579 121.407 119.950 -0.202 0.000 2.563 92 F HA 0.535 5.061 4.527 -0.000 0.000 0.316 92 F C -0.741 175.037 175.800 -0.037 0.000 1.076 92 F CA -1.187 56.746 58.000 -0.112 0.000 0.921 92 F CB 1.155 40.103 39.000 -0.088 0.000 1.209 92 F HN 0.236 nan 8.300 nan 0.000 0.462 93 F N 0.341 120.498 119.950 0.345 0.000 2.450 93 F HA 0.157 4.684 4.527 -0.001 0.000 0.339 93 F C 0.800 176.707 175.800 0.178 0.000 1.146 93 F CA -0.507 57.640 58.000 0.245 0.000 1.267 93 F CB 0.127 39.215 39.000 0.146 0.000 1.178 93 F HN 0.435 nan 8.300 nan 0.000 0.585 94 H N 4.380 123.619 119.070 0.282 0.000 3.091 94 H HA 0.097 4.652 4.556 -0.000 0.000 0.289 94 H C -1.972 173.447 175.328 0.150 0.000 0.995 94 H CA -1.122 55.025 56.048 0.165 0.000 1.461 94 H CB 0.216 30.050 29.762 0.121 0.000 1.510 94 H HN 0.205 nan 8.280 nan 0.000 0.546 95 P HA -0.057 nan 4.420 nan 0.000 0.269 95 P C -0.372 177.035 177.300 0.179 0.000 1.209 95 P CA -0.017 63.153 63.100 0.116 0.000 0.776 95 P CB 1.093 32.804 31.700 0.018 0.000 0.876 96 D N 0.743 121.221 120.400 0.130 0.000 2.349 96 D HA 0.037 4.677 4.640 -0.000 0.000 0.214 96 D C 0.360 176.707 176.300 0.080 0.000 1.063 96 D CA 0.628 54.692 54.000 0.108 0.000 0.847 96 D CB 0.227 41.068 40.800 0.070 0.000 0.933 96 D HN 0.566 nan 8.370 nan 0.000 0.513 97 N N -0.688 118.056 118.700 0.072 0.000 2.598 97 N HA -0.063 4.677 4.740 -0.000 0.000 0.263 97 N C 0.630 176.167 175.510 0.045 0.000 1.254 97 N CA -0.675 52.406 53.050 0.053 0.000 0.863 97 N CB 1.498 40.010 38.487 0.041 0.000 1.586 97 N HN -0.369 nan 8.380 nan 0.000 0.491 98 Q N 0.906 120.728 119.800 0.037 0.000 2.112 98 Q HA -0.246 4.094 4.340 -0.000 0.000 0.206 98 Q C 0.475 176.492 176.000 0.028 0.000 0.987 98 Q CA 2.064 57.884 55.803 0.028 0.000 0.858 98 Q CB -0.252 28.500 28.738 0.024 0.000 0.905 98 Q HN 0.842 nan 8.270 nan 0.000 0.420 99 E N 0.425 120.644 120.200 0.032 0.000 2.031 99 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 99 E C 1.854 178.488 176.600 0.056 0.000 0.994 99 E CA 1.342 57.765 56.400 0.038 0.000 0.800 99 E CB -0.043 29.674 29.700 0.028 0.000 0.752 99 E HN 0.451 nan 8.360 nan 0.000 0.447 100 D N 0.470 120.906 120.400 0.060 0.000 2.149 100 D HA -0.140 4.500 4.640 -0.000 0.000 0.198 100 D C 1.839 178.180 176.300 0.069 0.000 0.990 100 D CA 1.266 55.321 54.000 0.092 0.000 0.839 100 D CB -0.321 40.536 40.800 0.096 0.000 0.948 100 D HN 0.169 nan 8.370 nan 0.000 0.460 101 A N 0.979 123.813 122.820 0.024 0.000 1.908 101 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 101 A C 2.130 179.686 177.584 -0.047 0.000 1.181 101 A CA 1.615 53.630 52.037 -0.037 0.000 0.627 101 A CB -0.441 18.535 19.000 -0.041 0.000 0.818 101 A HN 0.104 nan 8.150 nan 0.000 0.445 102 E N 0.284 120.488 120.200 0.006 0.000 2.072 102 E HA -0.122 4.228 4.350 -0.000 0.000 0.191 102 E C 2.221 178.892 176.600 0.119 0.000 0.985 102 E CA 1.256 57.673 56.400 0.029 0.000 0.801 102 E CB -0.343 29.394 29.700 0.061 0.000 0.750 102 E HN 0.467 nan 8.360 nan 0.000 0.452 103 A N 0.888 123.822 122.820 0.191 0.000 1.902 103 A HA -0.161 4.158 4.320 -0.000 0.000 0.217 103 A C 2.213 179.978 177.584 0.302 0.000 1.181 103 A CA 1.288 53.553 52.037 0.381 0.000 0.623 103 A CB -0.580 18.632 19.000 0.354 0.000 0.818 103 A HN 0.256 nan 8.150 nan 0.000 0.443 104 I N 0.988 121.555 120.570 -0.005 0.000 2.335 104 I HA -0.222 3.947 4.170 -0.000 0.000 0.251 104 I C 2.653 178.439 176.117 -0.552 0.000 1.129 104 I CA 2.065 63.109 61.300 -0.427 0.000 1.402 104 I CB -0.622 37.084 38.000 -0.491 0.000 1.069 104 I HN 0.551 nan 8.210 nan 0.000 0.424 105 T N -2.765 111.562 114.554 -0.378 0.000 3.077 105 T HA -0.188 4.162 4.350 -0.000 0.000 0.269 105 T C 1.564 176.027 174.700 -0.394 0.000 1.146 105 T CA 1.198 63.050 62.100 -0.415 0.000 1.091 105 T CB -0.641 68.004 68.868 -0.372 0.000 0.892 105 T HN 0.448 nan 8.240 nan 0.000 0.533 106 H N -0.144 118.845 119.070 -0.135 0.000 2.539 106 H HA 0.324 4.880 4.556 -0.001 0.000 0.269 106 H C 0.379 175.556 175.328 -0.251 0.000 0.980 106 H CA -0.289 55.758 56.048 -0.002 0.000 1.152 106 H CB 0.245 30.166 29.762 0.266 0.000 1.407 106 H HN 0.296 nan 8.280 nan 0.000 0.564 107 L N 0.994 122.008 121.223 -0.349 0.000 2.350 107 L HA 0.037 4.377 4.340 -0.000 0.000 0.275 107 L C 0.412 177.132 176.870 -0.250 0.000 1.099 107 L CA -0.131 54.380 54.840 -0.548 0.000 0.808 107 L CB -0.283 41.326 42.059 -0.750 0.000 1.149 107 L HN 0.179 nan 8.230 nan 0.000 0.442 108 F N 0.109 120.060 119.950 0.001 0.000 2.978 108 F HA -0.222 4.305 4.527 -0.000 0.000 0.248 108 F C 1.251 177.054 175.800 0.006 0.000 0.994 108 F CA 0.835 58.845 58.000 0.017 0.000 0.849 108 F CB -2.584 36.435 39.000 0.032 0.000 0.737 108 F HN 0.543 nan 8.300 nan 0.000 0.800 109 T N -1.308 113.303 114.554 0.095 0.000 4.578 109 T HA 0.344 4.694 4.350 -0.000 0.000 0.236 109 T C 0.736 175.491 174.700 0.092 0.000 1.038 109 T CA 0.312 62.462 62.100 0.084 0.000 1.067 109 T CB -0.068 68.864 68.868 0.106 0.000 1.390 109 T HN 0.620 nan 8.240 nan 0.000 1.076 110 D N -0.930 119.520 120.400 0.083 0.000 2.559 110 D HA -0.057 4.582 4.640 -0.000 0.000 0.431 110 D C 0.269 176.585 176.300 0.026 0.000 1.221 110 D CA -0.255 53.780 54.000 0.058 0.000 1.007 110 D CB -0.843 40.004 40.800 0.078 0.000 1.539 110 D HN 0.503 nan 8.370 nan 0.000 0.407 111 V N -0.726 119.200 119.914 0.019 0.000 3.003 111 V HA 0.418 4.538 4.120 -0.000 0.000 0.305 111 V C 1.371 177.423 176.094 -0.071 0.000 1.078 111 V CA -0.206 62.068 62.300 -0.043 0.000 1.083 111 V CB 1.702 33.475 31.823 -0.084 0.000 1.039 111 V HN -0.077 nan 8.190 nan 0.000 0.481 112 Q N 1.882 121.627 119.800 -0.092 0.000 2.331 112 Q HA 0.216 4.555 4.340 -0.000 0.000 0.203 112 Q C 0.030 175.938 176.000 -0.153 0.000 0.944 112 Q CA 1.136 56.881 55.803 -0.097 0.000 0.892 112 Q CB -0.001 28.692 28.738 -0.075 0.000 0.983 112 Q HN 0.994 nan 8.270 nan 0.000 0.482 113 N N -0.681 117.888 118.700 -0.219 0.000 2.242 113 N HA 0.501 5.241 4.740 -0.000 0.000 0.292 113 N C -1.521 173.651 175.510 -0.563 0.000 1.125 113 N CA -0.733 52.074 53.050 -0.406 0.000 0.783 113 N CB 1.918 40.191 38.487 -0.356 0.000 1.558 113 N HN -0.154 nan 8.380 nan 0.000 0.472 114 R N 1.248 121.264 120.500 -0.806 0.000 2.574 114 R HA 0.477 4.817 4.340 -0.000 0.000 0.288 114 R C -1.693 174.078 176.300 -0.883 0.000 1.004 114 R CA -0.686 55.042 56.100 -0.620 0.000 0.895 114 R CB 1.343 31.503 30.300 -0.233 0.000 1.191 114 R HN 0.570 nan 8.270 nan 0.000 0.444 115 Y N -0.042 120.050 120.300 -0.346 0.000 2.492 115 Y HA 0.394 4.944 4.550 -0.000 0.000 0.346 115 Y C -0.178 175.574 175.900 -0.247 0.000 0.997 115 Y CA -0.902 57.029 58.100 -0.283 0.000 1.025 115 Y CB 2.690 40.954 38.460 -0.327 0.000 1.263 115 Y HN 0.338 nan 8.280 nan 0.000 0.454 116 T N 3.693 118.233 114.554 -0.025 0.000 2.786 116 T HA 0.453 4.803 4.350 -0.000 0.000 0.283 116 T C -0.653 174.022 174.700 -0.041 0.000 0.992 116 T CA -0.702 61.364 62.100 -0.058 0.000 0.954 116 T CB 0.119 68.958 68.868 -0.047 0.000 0.934 116 T HN 0.201 nan 8.240 nan 0.000 0.440 117 F N 1.689 121.668 119.950 0.049 0.000 2.518 117 F HA 0.353 4.880 4.527 -0.001 0.000 0.359 117 F C 1.623 177.427 175.800 0.006 0.000 1.118 117 F CA -0.927 56.978 58.000 -0.158 0.000 1.287 117 F CB 0.338 38.876 39.000 -0.770 0.000 1.132 117 F HN 0.713 nan 8.300 nan 0.000 0.587 118 A N 3.683 126.671 122.820 0.279 0.000 2.014 118 A HA 0.017 4.337 4.320 -0.000 0.000 0.218 118 A C 0.553 178.239 177.584 0.169 0.000 1.163 118 A CA 0.573 52.798 52.037 0.313 0.000 0.652 118 A CB -1.054 18.111 19.000 0.274 0.000 0.808 118 A HN 0.574 nan 8.150 nan 0.000 0.449 119 F N -1.940 118.178 119.950 0.279 0.000 2.408 119 F HA 0.735 5.261 4.527 -0.001 0.000 0.325 119 F C 0.634 176.578 175.800 0.239 0.000 1.082 119 F CA -1.347 56.748 58.000 0.160 0.000 1.032 119 F CB 0.141 39.200 39.000 0.098 0.000 1.259 119 F HN 0.026 nan 8.300 nan 0.000 0.503 120 G N -0.622 108.364 108.800 0.309 0.000 2.528 120 G HA2 0.422 4.381 3.960 -0.000 0.000 0.289 120 G HA3 0.422 4.381 3.960 -0.000 0.000 0.289 120 G C 0.426 175.301 174.900 -0.041 0.000 1.192 120 G CA -0.694 44.502 45.100 0.159 0.000 0.921 120 G HN 1.153 nan 8.290 nan 0.000 0.512 121 G N -0.798 107.725 108.800 -0.460 0.000 3.379 121 G HA2 0.179 4.139 3.960 -0.000 0.000 0.253 121 G HA3 0.179 4.139 3.960 -0.000 0.000 0.253 121 G C 0.476 175.049 174.900 -0.544 0.000 1.262 121 G CA -0.350 44.018 45.100 -1.221 0.000 0.959 121 G HN 0.810 nan 8.290 nan 0.000 0.524 122 N N -1.548 116.973 118.700 -0.298 0.000 2.524 122 N HA 0.205 4.944 4.740 -0.000 0.000 0.283 122 N C 0.750 176.183 175.510 -0.129 0.000 1.142 122 N CA -0.783 52.127 53.050 -0.233 0.000 0.984 122 N CB 0.964 39.370 38.487 -0.134 0.000 1.155 122 N HN -0.004 nan 8.380 nan 0.000 0.467 123 Y N 0.013 120.310 120.300 -0.006 0.000 2.139 123 Y HA -0.280 4.270 4.550 -0.001 0.000 0.282 123 Y C 2.090 177.980 175.900 -0.016 0.000 1.179 123 Y CA 1.822 59.928 58.100 0.010 0.000 1.161 123 Y CB -0.531 37.950 38.460 0.036 0.000 0.970 123 Y HN 0.761 nan 8.280 nan 0.000 0.511 124 D N -0.227 120.257 120.400 0.140 0.000 2.133 124 D HA -0.225 4.414 4.640 -0.000 0.000 0.195 124 D C 2.320 178.632 176.300 0.019 0.000 0.997 124 D CA 1.438 55.476 54.000 0.063 0.000 0.840 124 D CB 0.102 40.926 40.800 0.040 0.000 0.947 124 D HN 0.177 nan 8.370 nan 0.000 0.452 125 R N -0.075 120.423 120.500 -0.002 0.000 2.057 125 R HA -0.052 4.287 4.340 -0.000 0.000 0.229 125 R C 2.511 178.744 176.300 -0.112 0.000 1.136 125 R CA 0.769 56.840 56.100 -0.048 0.000 0.952 125 R CB -0.895 29.400 30.300 -0.009 0.000 0.848 125 R HN 0.129 nan 8.270 nan 0.000 0.430 126 L N 1.244 122.420 121.223 -0.079 0.000 2.013 126 L HA -0.180 4.160 4.340 -0.000 0.000 0.212 126 L C 2.117 178.964 176.870 -0.039 0.000 1.073 126 L CA 1.951 56.749 54.840 -0.070 0.000 0.753 126 L CB -0.815 41.263 42.059 0.031 0.000 0.890 126 L HN 0.314 nan 8.230 nan 0.000 0.432 127 E N -0.996 119.214 120.200 0.017 0.000 2.058 127 E HA -0.278 4.072 4.350 -0.000 0.000 0.194 127 E C 2.195 178.776 176.600 -0.031 0.000 0.997 127 E CA 1.314 57.720 56.400 0.009 0.000 0.801 127 E CB -0.202 29.514 29.700 0.026 0.000 0.746 127 E HN 0.596 nan 8.360 nan 0.000 0.450 128 Q N 0.403 120.176 119.800 -0.046 0.000 2.096 128 Q HA -0.173 4.167 4.340 -0.000 0.000 0.204 128 Q C 2.363 178.312 176.000 -0.086 0.000 0.982 128 Q CA 1.187 56.955 55.803 -0.058 0.000 0.850 128 Q CB -0.142 28.561 28.738 -0.059 0.000 0.901 128 Q HN 0.321 nan 8.270 nan 0.000 0.422 129 L N -0.193 120.944 121.223 -0.143 0.000 2.056 129 L HA -0.109 4.231 4.340 -0.000 0.000 0.207 129 L C 2.418 179.221 176.870 -0.112 0.000 1.078 129 L CA 0.839 55.572 54.840 -0.177 0.000 0.749 129 L CB -0.517 41.334 42.059 -0.348 0.000 0.901 129 L HN 0.186 nan 8.230 nan 0.000 0.433 130 A N -0.222 122.546 122.820 -0.086 0.000 2.119 130 A HA 0.094 4.413 4.320 -0.000 0.000 0.217 130 A C 1.890 179.451 177.584 -0.039 0.000 1.153 130 A CA 1.010 53.016 52.037 -0.052 0.000 0.692 130 A CB -0.709 18.275 19.000 -0.026 0.000 0.799 130 A HN 0.556 nan 8.150 nan 0.000 0.458 131 G N -1.263 107.513 108.800 -0.040 0.000 2.153 131 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.252 131 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.252 131 G C -0.067 174.819 174.900 -0.022 0.000 0.994 131 G CA 0.585 45.667 45.100 -0.030 0.000 0.698 131 G HN 0.721 nan 8.290 nan 0.000 0.521 132 N N -1.690 116.998 118.700 -0.020 0.000 2.732 132 N HA 0.737 5.477 4.740 -0.000 0.000 0.259 132 N C -0.562 174.939 175.510 -0.014 0.000 1.402 132 N CA -1.083 51.957 53.050 -0.016 0.000 0.829 132 N CB 1.548 40.026 38.487 -0.015 0.000 1.495 132 N HN 0.099 nan 8.380 nan 0.000 0.511 133 L N 0.785 121.998 121.223 -0.017 0.000 2.313 133 L HA 0.498 4.838 4.340 -0.000 0.000 0.268 133 L C 1.477 178.327 176.870 -0.033 0.000 1.010 133 L CA -0.732 54.094 54.840 -0.024 0.000 0.814 133 L CB 1.502 43.543 42.059 -0.029 0.000 1.304 133 L HN 0.490 nan 8.230 nan 0.000 0.441 134 R N 0.639 121.103 120.500 -0.060 0.000 2.139 134 R HA -0.142 4.197 4.340 -0.000 0.000 0.243 134 R C 1.305 177.572 176.300 -0.055 0.000 1.145 134 R CA 1.446 57.501 56.100 -0.076 0.000 0.976 134 R CB -0.069 30.128 30.300 -0.171 0.000 0.866 134 R HN 0.615 nan 8.270 nan 0.000 0.449 135 E N 0.152 120.321 120.200 -0.051 0.000 2.526 135 E HA -0.111 4.239 4.350 -0.000 0.000 0.198 135 E C 0.062 176.646 176.600 -0.025 0.000 1.091 135 E CA 0.812 57.191 56.400 -0.036 0.000 0.880 135 E CB -0.115 29.565 29.700 -0.033 0.000 0.873 135 E HN 0.514 nan 8.360 nan 0.000 0.527 136 N N 0.039 118.725 118.700 -0.024 0.000 2.266 136 N HA 0.216 4.956 4.740 -0.000 0.000 0.217 136 N C -0.007 175.494 175.510 -0.016 0.000 1.211 136 N CA -0.254 52.785 53.050 -0.018 0.000 0.881 136 N CB 0.830 39.306 38.487 -0.017 0.000 1.153 136 N HN 0.011 nan 8.380 nan 0.000 0.489 137 I N 2.252 122.813 120.570 -0.015 0.000 2.337 137 I HA 0.082 4.252 4.170 -0.000 0.000 0.291 137 I C 0.086 176.198 176.117 -0.009 0.000 1.046 137 I CA -0.155 61.139 61.300 -0.009 0.000 1.324 137 I CB 0.659 38.659 38.000 -0.001 0.000 1.409 137 I HN 0.053 nan 8.210 nan 0.000 0.494 138 E N 6.509 126.704 120.200 -0.009 0.000 2.390 138 E HA 0.470 4.819 4.350 -0.000 0.000 0.261 138 E C -0.733 175.864 176.600 -0.006 0.000 1.076 138 E CA -0.338 56.057 56.400 -0.009 0.000 0.905 138 E CB 1.239 30.932 29.700 -0.011 0.000 0.984 138 E HN 0.445 nan 8.360 nan 0.000 0.427 139 L N 0.388 121.606 121.223 -0.009 0.000 2.309 139 L HA 0.801 5.140 4.340 -0.000 0.000 0.261 139 L C 0.283 177.139 176.870 -0.024 0.000 1.021 139 L CA -0.723 54.112 54.840 -0.009 0.000 0.823 139 L CB 2.153 44.209 42.059 -0.005 0.000 1.366 139 L HN 0.808 nan 8.230 nan 0.000 0.423 140 G N 0.404 109.182 108.800 -0.036 0.000 2.361 140 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.331 140 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.331 140 G C -0.356 174.517 174.900 -0.045 0.000 1.324 140 G CA -0.090 44.976 45.100 -0.057 0.000 0.984 140 G HN 0.612 nan 8.290 nan 0.000 0.586 141 N N -0.422 118.248 118.700 -0.051 0.000 2.149 141 N HA -0.039 4.701 4.740 -0.000 0.000 0.188 141 N C 2.401 177.904 175.510 -0.012 0.000 1.019 141 N CA 3.287 56.325 53.050 -0.019 0.000 0.857 141 N CB -0.458 38.015 38.487 -0.024 0.000 0.997 141 N HN 0.965 nan 8.380 nan 0.000 0.426 142 G N 0.503 109.291 108.800 -0.020 0.000 2.511 142 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.216 142 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.216 142 G C -0.625 174.268 174.900 -0.012 0.000 1.218 142 G CA 0.786 45.876 45.100 -0.017 0.000 0.788 142 G HN 0.354 nan 8.290 nan 0.000 0.560 143 P HA -0.086 nan 4.420 nan 0.000 0.217 143 P C 1.987 179.285 177.300 -0.002 0.000 1.148 143 P CA 0.563 63.657 63.100 -0.008 0.000 0.828 143 P CB -0.061 31.635 31.700 -0.007 0.000 0.783 144 L N 0.235 121.463 121.223 0.009 0.000 2.017 144 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 144 L C 2.321 179.202 176.870 0.018 0.000 1.073 144 L CA 1.936 56.794 54.840 0.030 0.000 0.745 144 L CB -1.351 40.750 42.059 0.071 0.000 0.894 144 L HN -0.055 nan 8.230 nan 0.000 0.432 145 E N -0.509 119.697 120.200 0.009 0.000 2.058 145 E HA -0.298 4.052 4.350 -0.000 0.000 0.194 145 E C 1.977 178.576 176.600 -0.001 0.000 0.997 145 E CA 1.855 58.254 56.400 -0.002 0.000 0.801 145 E CB -0.121 29.574 29.700 -0.009 0.000 0.746 145 E HN 0.648 nan 8.360 nan 0.000 0.450 146 E N 0.094 120.291 120.200 -0.005 0.000 2.077 146 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 146 E C 1.982 178.572 176.600 -0.017 0.000 0.989 146 E CA 1.064 57.459 56.400 -0.008 0.000 0.800 146 E CB -0.160 29.530 29.700 -0.015 0.000 0.746 146 E HN 0.398 nan 8.360 nan 0.000 0.452 147 A N 1.045 123.846 122.820 -0.032 0.000 1.877 147 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 147 A C 2.200 179.730 177.584 -0.091 0.000 1.186 147 A CA 1.220 53.214 52.037 -0.073 0.000 0.620 147 A CB -0.658 18.304 19.000 -0.063 0.000 0.822 147 A HN 0.159 nan 8.150 nan 0.000 0.443 148 I N -0.069 120.474 120.570 -0.045 0.000 2.163 148 I HA -0.265 3.905 4.170 -0.000 0.000 0.243 148 I C 2.731 178.859 176.117 0.019 0.000 1.085 148 I CA 1.602 62.883 61.300 -0.032 0.000 1.347 148 I CB -0.448 37.546 38.000 -0.010 0.000 1.044 148 I HN 0.252 nan 8.210 nan 0.000 0.408 149 S N 0.923 116.656 115.700 0.056 0.000 2.359 149 S HA -0.203 4.267 4.470 -0.000 0.000 0.224 149 S C 2.298 177.066 174.600 0.280 0.000 1.035 149 S CA 1.416 59.727 58.200 0.184 0.000 1.018 149 S CB -0.519 62.779 63.200 0.162 0.000 0.876 149 S HN 0.557 nan 8.310 nan 0.000 0.448 150 A N 1.176 124.062 122.820 0.111 0.000 1.908 150 A HA -0.076 4.244 4.320 -0.000 0.000 0.218 150 A C 2.123 179.719 177.584 0.020 0.000 1.181 150 A CA 1.327 53.401 52.037 0.062 0.000 0.627 150 A CB -0.712 18.257 19.000 -0.051 0.000 0.818 150 A HN 0.370 nan 8.150 nan 0.000 0.445 151 L N -2.002 119.151 121.223 -0.116 0.000 2.046 151 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 151 L C 2.353 179.259 176.870 0.061 0.000 1.077 151 L CA 2.049 56.717 54.840 -0.287 0.000 0.747 151 L CB -0.943 40.772 42.059 -0.573 0.000 0.896 151 L HN 0.584 nan 8.230 nan 0.000 0.432 152 Y N -1.008 119.297 120.300 0.008 0.000 2.097 152 Y HA -0.330 4.220 4.550 -0.000 0.000 0.282 152 Y C 2.111 177.991 175.900 -0.033 0.000 1.152 152 Y CA 1.778 59.872 58.100 -0.010 0.000 1.136 152 Y CB -0.594 37.776 38.460 -0.150 0.000 0.975 152 Y HN 0.213 nan 8.280 nan 0.000 0.498 153 Y N -1.203 119.158 120.300 0.102 0.000 2.680 153 Y HA -0.180 4.370 4.550 -0.001 0.000 0.303 153 Y C 1.919 177.828 175.900 0.016 0.000 1.166 153 Y CA 0.838 58.946 58.100 0.013 0.000 1.344 153 Y CB -0.809 37.703 38.460 0.086 0.000 1.002 153 Y HN 0.298 nan 8.280 nan 0.000 0.537 154 Y N 0.814 121.105 120.300 -0.014 0.000 2.181 154 Y HA -0.287 4.262 4.550 -0.001 0.000 0.288 154 Y C 2.574 178.426 175.900 -0.080 0.000 1.146 154 Y CA 1.357 59.410 58.100 -0.078 0.000 1.164 154 Y CB -0.566 37.783 38.460 -0.185 0.000 0.982 154 Y HN 0.175 nan 8.280 nan 0.000 0.515 155 S N -1.915 113.744 115.700 -0.069 0.000 2.428 155 S HA -0.139 4.331 4.470 -0.000 0.000 0.230 155 S C 1.819 176.339 174.600 -0.134 0.000 1.014 155 S CA 1.286 59.426 58.200 -0.099 0.000 0.957 155 S CB -1.151 62.008 63.200 -0.067 0.000 0.784 155 S HN 0.586 nan 8.310 nan 0.000 0.499 156 T N -2.676 111.812 114.554 -0.111 0.000 3.054 156 T HA 0.518 4.868 4.350 -0.000 0.000 0.259 156 T C 1.589 176.285 174.700 -0.008 0.000 1.092 156 T CA 0.743 62.817 62.100 -0.042 0.000 1.121 156 T CB 0.028 68.911 68.868 0.025 0.000 0.912 156 T HN 0.937 nan 8.240 nan 0.000 0.489 157 G N -0.169 108.620 108.800 -0.017 0.000 2.613 157 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.199 157 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.199 157 G C 1.092 176.004 174.900 0.020 0.000 0.991 157 G CA 0.061 45.148 45.100 -0.022 0.000 0.756 157 G HN 0.669 nan 8.290 nan 0.000 0.515 158 G N 0.482 109.333 108.800 0.084 0.000 2.440 158 G HA2 0.144 4.104 3.960 -0.000 0.000 0.218 158 G HA3 0.144 4.104 3.960 -0.000 0.000 0.218 158 G C 1.499 176.461 174.900 0.103 0.000 1.154 158 G CA 2.362 47.515 45.100 0.088 0.000 0.767 158 G HN 1.474 nan 8.290 nan 0.000 0.552 159 T N -0.964 113.699 114.554 0.182 0.000 12.488 159 T HA -0.314 4.035 4.350 -0.000 0.000 0.373 159 T C 0.240 175.068 174.700 0.213 0.000 1.479 159 T CA 1.646 63.927 62.100 0.301 0.000 2.093 159 T CB -0.821 68.113 68.868 0.110 0.000 2.477 159 T HN 0.901 nan 8.240 nan 0.000 0.344 160 Q N -0.037 119.853 119.800 0.151 0.000 2.306 160 Q HA -0.091 4.249 4.340 -0.000 0.000 0.322 160 Q C 0.876 176.907 176.000 0.051 0.000 1.249 160 Q CA 0.494 56.342 55.803 0.075 0.000 0.769 160 Q CB -1.663 27.095 28.738 0.034 0.000 0.970 160 Q HN 0.688 nan 8.270 nan 0.000 0.324 161 L N 2.217 123.476 121.223 0.061 0.000 2.187 161 L HA -0.158 4.182 4.340 -0.000 0.000 0.213 161 L C -0.318 176.513 176.870 -0.065 0.000 1.100 161 L CA 1.929 56.771 54.840 0.003 0.000 0.765 161 L CB -0.798 41.272 42.059 0.019 0.000 0.904 161 L HN 0.425 nan 8.230 nan 0.000 0.437 162 P HA -0.080 nan 4.420 nan 0.000 0.220 162 P C 1.358 178.625 177.300 -0.056 0.000 1.152 162 P CA 1.266 64.333 63.100 -0.054 0.000 0.812 162 P CB 0.035 31.714 31.700 -0.036 0.000 0.792 163 T N 1.097 115.617 114.554 -0.055 0.000 2.896 163 T HA -0.023 4.327 4.350 -0.000 0.000 0.263 163 T C 1.787 176.411 174.700 -0.127 0.000 1.050 163 T CA 0.327 62.385 62.100 -0.070 0.000 1.140 163 T CB -0.724 68.114 68.868 -0.050 0.000 0.877 163 T HN -0.031 nan 8.240 nan 0.000 0.457 164 L N 1.729 122.852 121.223 -0.166 0.000 2.017 164 L HA -0.050 4.289 4.340 -0.000 0.000 0.208 164 L C 2.644 179.369 176.870 -0.241 0.000 1.073 164 L CA 2.338 56.981 54.840 -0.329 0.000 0.745 164 L CB -1.393 40.408 42.059 -0.431 0.000 0.894 164 L HN 0.274 nan 8.230 nan 0.000 0.432 165 A N 0.249 123.023 122.820 -0.076 0.000 1.877 165 A HA -0.274 4.046 4.320 -0.000 0.000 0.216 165 A C 2.443 180.071 177.584 0.074 0.000 1.186 165 A CA 1.790 53.870 52.037 0.071 0.000 0.620 165 A CB -0.703 18.262 19.000 -0.058 0.000 0.822 165 A HN 0.526 nan 8.150 nan 0.000 0.443 166 R N -0.135 120.361 120.500 -0.008 0.000 2.091 166 R HA -0.126 4.214 4.340 -0.000 0.000 0.238 166 R C 2.297 178.593 176.300 -0.006 0.000 1.136 166 R CA 1.869 57.970 56.100 0.002 0.000 0.959 166 R CB -0.311 29.975 30.300 -0.024 0.000 0.856 166 R HN 0.496 nan 8.270 nan 0.000 0.437 167 S N 0.055 115.698 115.700 -0.094 0.000 2.368 167 S HA -0.113 4.357 4.470 -0.000 0.000 0.225 167 S C 1.503 176.035 174.600 -0.114 0.000 1.030 167 S CA 1.174 59.278 58.200 -0.161 0.000 0.999 167 S CB -0.303 62.704 63.200 -0.322 0.000 0.844 167 S HN 0.241 nan 8.310 nan 0.000 0.459 168 F N 1.784 121.707 119.950 -0.045 0.000 2.134 168 F HA -0.052 4.475 4.527 -0.000 0.000 0.299 168 F C 2.148 177.980 175.800 0.053 0.000 1.097 168 F CA 0.241 58.252 58.000 0.019 0.000 1.264 168 F CB -0.682 38.401 39.000 0.138 0.000 1.001 168 F HN 0.140 nan 8.300 nan 0.000 0.479 169 I N 0.117 120.850 120.570 0.272 0.000 2.151 169 I HA -0.324 3.846 4.170 -0.000 0.000 0.243 169 I C 2.461 178.694 176.117 0.193 0.000 1.080 169 I CA 1.693 63.147 61.300 0.256 0.000 1.339 169 I CB -1.260 36.854 38.000 0.191 0.000 1.039 169 I HN 0.142 nan 8.210 nan 0.000 0.409 170 I N 0.241 120.881 120.570 0.117 0.000 2.113 170 I HA -0.333 3.837 4.170 -0.000 0.000 0.238 170 I C 2.841 179.016 176.117 0.096 0.000 1.070 170 I CA 1.315 62.663 61.300 0.081 0.000 1.332 170 I CB -0.588 37.434 38.000 0.035 0.000 1.044 170 I HN 0.234 nan 8.210 nan 0.000 0.402 171 C N 0.966 120.321 119.300 0.093 0.000 2.413 171 C HA -0.159 4.301 4.460 -0.000 0.000 0.276 171 C C 2.775 177.828 174.990 0.105 0.000 1.248 171 C CA 0.635 59.715 59.018 0.104 0.000 1.742 171 C CB -0.936 26.862 27.740 0.096 0.000 2.017 171 C HN 0.427 nan 8.230 nan 0.000 0.481 172 I N 0.410 121.037 120.570 0.094 0.000 2.142 172 I HA -0.283 3.887 4.170 -0.000 0.000 0.240 172 I C 2.764 178.918 176.117 0.061 0.000 1.078 172 I CA 1.678 62.968 61.300 -0.016 0.000 1.343 172 I CB -0.715 37.210 38.000 -0.125 0.000 1.046 172 I HN 0.473 nan 8.210 nan 0.000 0.405 173 Q N 0.233 120.126 119.800 0.156 0.000 2.020 173 Q HA -0.207 4.133 4.340 -0.000 0.000 0.202 173 Q C 2.284 178.363 176.000 0.131 0.000 0.982 173 Q CA 1.582 57.484 55.803 0.164 0.000 0.838 173 Q CB -0.187 28.639 28.738 0.146 0.000 0.899 173 Q HN 0.526 nan 8.270 nan 0.000 0.423 174 M N -0.407 119.270 119.600 0.128 0.000 2.549 174 M HA -0.078 4.401 4.480 -0.000 0.000 0.260 174 M C 1.470 177.900 176.300 0.216 0.000 1.076 174 M CA 1.069 56.469 55.300 0.166 0.000 1.090 174 M CB 0.084 32.765 32.600 0.136 0.000 1.418 174 M HN 0.245 nan 8.290 nan 0.000 0.486 175 I N -2.239 118.410 120.570 0.131 0.000 3.818 175 I HA -0.028 4.142 4.170 -0.000 0.000 0.242 175 I C 2.183 178.275 176.117 -0.042 0.000 1.111 175 I CA 0.159 61.500 61.300 0.068 0.000 1.576 175 I CB -0.342 37.727 38.000 0.116 0.000 1.572 175 I HN -0.016 nan 8.210 nan 0.000 0.450 176 S N 1.170 116.836 115.700 -0.057 0.000 2.365 176 S HA -0.181 4.289 4.470 -0.000 0.000 0.221 176 S C 1.787 176.308 174.600 -0.132 0.000 1.037 176 S CA 1.515 59.642 58.200 -0.123 0.000 1.060 176 S CB -0.405 62.688 63.200 -0.177 0.000 0.974 176 S HN 0.360 nan 8.310 nan 0.000 0.427 177 E N 1.551 121.734 120.200 -0.029 0.000 2.153 177 E HA -0.077 4.273 4.350 -0.000 0.000 0.194 177 E C 2.260 178.913 176.600 0.090 0.000 0.988 177 E CA 1.044 57.476 56.400 0.054 0.000 0.811 177 E CB -0.468 29.359 29.700 0.212 0.000 0.746 177 E HN 0.531 nan 8.360 nan 0.000 0.466 178 A N 1.213 124.073 122.820 0.067 0.000 1.969 178 A HA 0.041 4.361 4.320 -0.000 0.000 0.218 178 A C 2.337 179.901 177.584 -0.034 0.000 1.169 178 A CA 1.564 53.648 52.037 0.078 0.000 0.635 178 A CB -0.244 18.836 19.000 0.135 0.000 0.810 178 A HN 0.252 nan 8.150 nan 0.000 0.445 179 A N -0.455 122.289 122.820 -0.126 0.000 2.021 179 A HA 0.039 4.358 4.320 -0.000 0.000 0.216 179 A C 2.193 179.673 177.584 -0.172 0.000 1.163 179 A CA 0.955 52.886 52.037 -0.176 0.000 0.676 179 A CB -0.261 18.609 19.000 -0.217 0.000 0.818 179 A HN 0.511 nan 8.150 nan 0.000 0.453 180 R N -1.574 118.760 120.500 -0.277 0.000 2.062 180 R HA 0.070 4.409 4.340 -0.000 0.000 0.229 180 R C -0.571 175.455 176.300 -0.458 0.000 1.128 180 R CA 0.739 56.531 56.100 -0.514 0.000 0.960 180 R CB -0.119 29.511 30.300 -1.117 0.000 0.855 180 R HN 0.454 nan 8.270 nan 0.000 0.432 181 F N 0.674 120.649 119.950 0.042 0.000 2.444 181 F HA 0.260 4.787 4.527 -0.001 0.000 0.342 181 F C 1.148 177.019 175.800 0.117 0.000 1.121 181 F CA -0.803 57.272 58.000 0.125 0.000 0.997 181 F CB 1.716 40.818 39.000 0.169 0.000 1.130 181 F HN -0.170 nan 8.300 nan 0.000 0.454 182 Q N 1.583 121.565 119.800 0.303 0.000 2.167 182 Q HA -0.224 4.116 4.340 -0.000 0.000 0.202 182 Q C 1.488 177.632 176.000 0.241 0.000 0.970 182 Q CA 1.514 57.441 55.803 0.207 0.000 0.855 182 Q CB -0.171 28.670 28.738 0.172 0.000 0.911 182 Q HN 0.823 nan 8.270 nan 0.000 0.438 183 Y N 1.336 121.745 120.300 0.180 0.000 2.145 183 Y HA -0.227 4.323 4.550 -0.000 0.000 0.286 183 Y C 1.856 177.827 175.900 0.118 0.000 1.145 183 Y CA 1.452 59.628 58.100 0.125 0.000 1.148 183 Y CB -0.134 38.380 38.460 0.091 0.000 0.981 183 Y HN 0.003 nan 8.280 nan 0.000 0.507 184 I N 0.124 120.819 120.570 0.208 0.000 2.315 184 I HA -0.270 3.899 4.170 -0.000 0.000 0.248 184 I C 2.515 178.685 176.117 0.088 0.000 1.117 184 I CA 1.747 63.109 61.300 0.104 0.000 1.404 184 I CB -0.532 37.605 38.000 0.229 0.000 1.071 184 I HN 0.350 nan 8.210 nan 0.000 0.419 185 E N 1.433 121.717 120.200 0.140 0.000 2.085 185 E HA -0.219 4.130 4.350 -0.000 0.000 0.194 185 E C 2.266 178.955 176.600 0.148 0.000 0.994 185 E CA 1.560 58.064 56.400 0.173 0.000 0.801 185 E CB -0.207 29.549 29.700 0.095 0.000 0.743 185 E HN 0.512 nan 8.360 nan 0.000 0.453 186 G N 1.017 109.844 108.800 0.044 0.000 2.418 186 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.217 186 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.217 186 G C 1.453 176.312 174.900 -0.068 0.000 1.158 186 G CA 0.616 45.709 45.100 -0.012 0.000 0.771 186 G HN 0.210 nan 8.290 nan 0.000 0.545 187 E N 0.196 120.303 120.200 -0.155 0.000 2.070 187 E HA -0.134 4.216 4.350 -0.000 0.000 0.197 187 E C 2.678 179.231 176.600 -0.079 0.000 1.004 187 E CA 0.999 57.306 56.400 -0.154 0.000 0.805 187 E CB -0.274 29.314 29.700 -0.187 0.000 0.744 187 E HN 0.316 nan 8.360 nan 0.000 0.451 188 M N 0.058 119.626 119.600 -0.052 0.000 2.132 188 M HA -0.086 4.394 4.480 -0.000 0.000 0.263 188 M C 2.197 178.382 176.300 -0.192 0.000 1.065 188 M CA 1.233 56.444 55.300 -0.149 0.000 1.122 188 M CB -0.995 31.473 32.600 -0.221 0.000 1.365 188 M HN 0.032 nan 8.290 nan 0.000 0.411 189 R N -0.377 120.091 120.500 -0.054 0.000 2.091 189 R HA -0.118 4.221 4.340 -0.000 0.000 0.238 189 R C 2.225 178.479 176.300 -0.076 0.000 1.136 189 R CA 1.944 58.034 56.100 -0.016 0.000 0.959 189 R CB -0.665 29.683 30.300 0.080 0.000 0.856 189 R HN 0.403 nan 8.270 nan 0.000 0.437 190 T N 0.414 114.934 114.554 -0.057 0.000 2.708 190 T HA -0.116 4.234 4.350 -0.000 0.000 0.266 190 T C 1.778 176.466 174.700 -0.019 0.000 1.037 190 T CA 1.172 63.252 62.100 -0.034 0.000 1.146 190 T CB -0.137 68.755 68.868 0.040 0.000 0.865 190 T HN 0.292 nan 8.240 nan 0.000 0.435 191 R N 0.437 120.921 120.500 -0.026 0.000 2.083 191 R HA -0.005 4.334 4.340 -0.000 0.000 0.237 191 R C 2.500 178.772 176.300 -0.046 0.000 1.137 191 R CA 1.400 57.492 56.100 -0.013 0.000 0.951 191 R CB -0.587 29.685 30.300 -0.048 0.000 0.851 191 R HN 0.398 nan 8.270 nan 0.000 0.434 192 I N 0.257 120.763 120.570 -0.108 0.000 2.179 192 I HA -0.281 3.888 4.170 -0.000 0.000 0.242 192 I C 2.622 178.669 176.117 -0.116 0.000 1.088 192 I CA 1.144 62.381 61.300 -0.106 0.000 1.357 192 I CB -0.266 37.658 38.000 -0.127 0.000 1.051 192 I HN 0.078 nan 8.210 nan 0.000 0.409 193 R N 1.022 121.402 120.500 -0.201 0.000 2.103 193 R HA -0.207 4.133 4.340 -0.000 0.000 0.242 193 R C 1.429 177.482 176.300 -0.411 0.000 1.142 193 R CA 1.950 57.831 56.100 -0.366 0.000 0.960 193 R CB -0.475 29.466 30.300 -0.598 0.000 0.858 193 R HN 0.371 nan 8.270 nan 0.000 0.439 194 Y N -0.471 119.816 120.300 -0.021 0.000 2.524 194 Y HA 0.284 4.833 4.550 -0.001 0.000 0.266 194 Y C 0.190 176.076 175.900 -0.024 0.000 1.180 194 Y CA -0.269 57.819 58.100 -0.020 0.000 1.244 194 Y CB -0.626 37.822 38.460 -0.019 0.000 1.125 194 Y HN 0.176 nan 8.280 nan 0.000 0.524 195 N N 1.439 120.175 118.700 0.059 0.000 2.714 195 N HA -0.275 4.465 4.740 -0.000 0.000 0.252 195 N C -0.086 175.445 175.510 0.036 0.000 1.014 195 N CA 0.410 53.476 53.050 0.027 0.000 0.735 195 N CB -0.321 38.177 38.487 0.019 0.000 0.924 195 N HN 0.473 nan 8.380 nan 0.000 0.540 196 R N 0.956 121.484 120.500 0.046 0.000 2.589 196 R HA 0.455 4.795 4.340 -0.000 0.000 0.293 196 R C -0.586 175.719 176.300 0.008 0.000 0.963 196 R CA -0.950 55.170 56.100 0.033 0.000 0.905 196 R CB 0.784 31.117 30.300 0.055 0.000 1.144 196 R HN 0.350 nan 8.270 nan 0.000 0.459 197 R N 2.065 122.565 120.500 -0.001 0.000 2.371 197 R HA 0.479 4.818 4.340 -0.000 0.000 0.312 197 R C -1.388 174.907 176.300 -0.008 0.000 0.980 197 R CA -0.741 55.353 56.100 -0.009 0.000 0.867 197 R CB 1.786 32.080 30.300 -0.011 0.000 1.163 197 R HN 0.443 nan 8.270 nan 0.000 0.492 198 S N 1.342 117.037 115.700 -0.009 0.000 2.595 198 S HA 0.698 5.168 4.470 -0.000 0.000 0.281 198 S C -0.630 173.964 174.600 -0.011 0.000 1.117 198 S CA -0.844 57.351 58.200 -0.009 0.000 0.873 198 S CB 1.971 65.167 63.200 -0.007 0.000 1.108 198 S HN 0.778 nan 8.310 nan 0.000 0.477 199 A N 2.794 125.607 122.820 -0.011 0.000 2.351 199 A HA 0.623 4.943 4.320 -0.000 0.000 0.257 199 A C -2.390 175.187 177.584 -0.012 0.000 1.087 199 A CA -1.317 50.713 52.037 -0.013 0.000 0.798 199 A CB -0.564 18.428 19.000 -0.015 0.000 1.033 199 A HN 0.538 nan 8.150 nan 0.000 0.488 200 P HA 0.120 nan 4.420 nan 0.000 0.271 200 P C -0.901 176.396 177.300 -0.005 0.000 1.226 200 P CA -0.157 62.937 63.100 -0.009 0.000 0.765 200 P CB 0.698 32.388 31.700 -0.017 0.000 0.835 201 D N 4.072 124.479 120.400 0.012 0.000 2.358 201 D HA 0.098 4.737 4.640 -0.000 0.000 0.244 201 D C -1.902 174.413 176.300 0.026 0.000 1.163 201 D CA -1.827 52.185 54.000 0.021 0.000 0.945 201 D CB -0.077 40.744 40.800 0.036 0.000 1.152 201 D HN 0.058 nan 8.370 nan 0.000 0.451 202 P HA -0.275 nan 4.420 nan 0.000 0.219 202 P C 1.685 178.995 177.300 0.016 0.000 1.158 202 P CA 2.800 65.905 63.100 0.009 0.000 0.895 202 P CB -0.108 31.600 31.700 0.013 0.000 0.792 203 S N -1.826 113.911 115.700 0.062 0.000 2.420 203 S HA -0.147 4.323 4.470 -0.000 0.000 0.237 203 S C 1.833 176.476 174.600 0.072 0.000 1.023 203 S CA 1.702 59.944 58.200 0.070 0.000 0.991 203 S CB -1.567 61.730 63.200 0.160 0.000 0.792 203 S HN 0.001 nan 8.310 nan 0.000 0.488 204 V N 1.679 121.657 119.914 0.108 0.000 2.374 204 V HA 0.072 4.191 4.120 -0.000 0.000 0.241 204 V C 2.459 178.532 176.094 -0.035 0.000 1.034 204 V CA 1.244 63.590 62.300 0.077 0.000 1.037 204 V CB -0.667 31.201 31.823 0.074 0.000 0.682 204 V HN 0.437 nan 8.190 nan 0.000 0.463 205 I N 0.691 121.236 120.570 -0.042 0.000 2.163 205 I HA -0.270 3.899 4.170 -0.000 0.000 0.243 205 I C 2.580 178.652 176.117 -0.076 0.000 1.085 205 I CA 2.013 63.266 61.300 -0.079 0.000 1.347 205 I CB -0.815 37.133 38.000 -0.087 0.000 1.044 205 I HN 0.344 nan 8.210 nan 0.000 0.408 206 T N 1.564 116.070 114.554 -0.079 0.000 2.684 206 T HA -0.177 4.173 4.350 -0.000 0.000 0.267 206 T C 1.962 176.596 174.700 -0.110 0.000 1.036 206 T CA 1.367 63.413 62.100 -0.090 0.000 1.148 206 T CB -0.431 68.371 68.868 -0.110 0.000 0.863 206 T HN 0.251 nan 8.240 nan 0.000 0.436 207 L N 0.642 121.740 121.223 -0.207 0.000 2.017 207 L HA -0.142 4.197 4.340 -0.000 0.000 0.208 207 L C 2.814 179.573 176.870 -0.186 0.000 1.073 207 L CA 1.570 56.169 54.840 -0.402 0.000 0.745 207 L CB -0.649 40.877 42.059 -0.888 0.000 0.894 207 L HN 0.359 nan 8.230 nan 0.000 0.432 208 E N 0.320 120.485 120.200 -0.058 0.000 2.049 208 E HA -0.254 4.095 4.350 -0.000 0.000 0.198 208 E C 1.862 178.648 176.600 0.309 0.000 1.007 208 E CA 1.844 58.406 56.400 0.270 0.000 0.809 208 E CB -0.335 29.466 29.700 0.168 0.000 0.749 208 E HN 0.594 nan 8.360 nan 0.000 0.450 209 N N 0.048 118.843 118.700 0.158 0.000 2.244 209 N HA -0.063 4.677 4.740 -0.000 0.000 0.183 209 N C 1.248 176.851 175.510 0.154 0.000 1.016 209 N CA 0.846 53.985 53.050 0.148 0.000 0.866 209 N CB 0.143 38.664 38.487 0.056 0.000 0.980 209 N HN -0.066 nan 8.380 nan 0.000 0.430 210 S N -0.537 115.250 115.700 0.144 0.000 2.577 210 S HA 0.011 4.481 4.470 -0.000 0.000 0.219 210 S C 0.813 175.554 174.600 0.235 0.000 0.962 210 S CA -0.547 57.722 58.200 0.115 0.000 0.921 210 S CB -0.090 63.116 63.200 0.011 0.000 0.789 210 S HN 0.441 nan 8.310 nan 0.000 0.497 211 W N 3.190 124.627 121.300 0.229 0.000 2.317 211 W HA -0.181 4.479 4.660 -0.000 0.000 0.318 211 W C 2.177 178.749 176.519 0.087 0.000 1.227 211 W CA 1.801 59.315 57.345 0.282 0.000 1.269 211 W CB -1.035 28.582 29.460 0.262 0.000 1.155 211 W HN 0.301 nan 8.180 nan 0.000 0.484 212 G N 0.019 108.840 108.800 0.036 0.000 2.440 212 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.218 212 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.218 212 G C 1.707 176.478 174.900 -0.214 0.000 1.154 212 G CA 1.150 46.122 45.100 -0.214 0.000 0.767 212 G HN 0.313 nan 8.290 nan 0.000 0.552 213 R N -0.082 120.348 120.500 -0.118 0.000 2.073 213 R HA 0.019 4.359 4.340 -0.000 0.000 0.234 213 R C 2.658 178.824 176.300 -0.224 0.000 1.134 213 R CA 1.218 57.228 56.100 -0.150 0.000 0.952 213 R CB -0.403 29.830 30.300 -0.112 0.000 0.850 213 R HN 0.404 nan 8.270 nan 0.000 0.433 214 L N 0.139 121.247 121.223 -0.191 0.000 2.012 214 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 214 L C 2.559 179.269 176.870 -0.267 0.000 1.073 214 L CA 1.476 56.181 54.840 -0.225 0.000 0.748 214 L CB -0.476 41.561 42.059 -0.038 0.000 0.891 214 L HN 0.213 nan 8.230 nan 0.000 0.431 215 S N -0.659 114.844 115.700 -0.328 0.000 2.365 215 S HA -0.207 4.263 4.470 -0.000 0.000 0.225 215 S C 1.994 176.431 174.600 -0.271 0.000 1.039 215 S CA 1.983 59.967 58.200 -0.360 0.000 1.033 215 S CB -0.414 62.435 63.200 -0.585 0.000 0.887 215 S HN 0.465 nan 8.310 nan 0.000 0.447 216 T N 2.478 116.872 114.554 -0.265 0.000 2.643 216 T HA -0.073 4.277 4.350 -0.000 0.000 0.264 216 T C 2.204 176.781 174.700 -0.205 0.000 1.045 216 T CA 1.349 63.322 62.100 -0.213 0.000 1.155 216 T CB -0.734 68.022 68.868 -0.186 0.000 0.863 216 T HN 0.468 nan 8.240 nan 0.000 0.420 217 A N 1.153 123.796 122.820 -0.295 0.000 1.927 217 A HA -0.123 4.196 4.320 -0.000 0.000 0.220 217 A C 2.309 179.756 177.584 -0.228 0.000 1.185 217 A CA 1.620 53.416 52.037 -0.403 0.000 0.639 217 A CB -0.963 17.511 19.000 -0.876 0.000 0.820 217 A HN 0.575 nan 8.150 nan 0.000 0.451 218 I N -1.056 119.421 120.570 -0.156 0.000 2.315 218 I HA -0.272 3.897 4.170 -0.000 0.000 0.248 218 I C 2.682 178.882 176.117 0.139 0.000 1.117 218 I CA 1.443 62.846 61.300 0.173 0.000 1.404 218 I CB -0.395 37.696 38.000 0.153 0.000 1.071 218 I HN 0.446 nan 8.210 nan 0.000 0.419 219 Q N 0.665 120.459 119.800 -0.009 0.000 2.245 219 Q HA -0.167 4.173 4.340 -0.000 0.000 0.201 219 Q C 0.987 176.967 176.000 -0.034 0.000 0.955 219 Q CA 1.040 56.811 55.803 -0.053 0.000 0.870 219 Q CB 0.126 28.773 28.738 -0.151 0.000 0.945 219 Q HN 0.565 nan 8.270 nan 0.000 0.461 220 E N -0.011 120.177 120.200 -0.019 0.000 2.496 220 E HA 0.074 4.424 4.350 -0.000 0.000 0.202 220 E C -0.502 176.133 176.600 0.058 0.000 1.021 220 E CA -0.308 56.090 56.400 -0.004 0.000 1.015 220 E CB 0.455 30.133 29.700 -0.036 0.000 1.102 220 E HN -0.011 nan 8.360 nan 0.000 0.452 221 S N 0.269 116.047 115.700 0.130 0.000 2.481 221 S HA 0.211 4.680 4.470 -0.000 0.000 0.276 221 S C -0.083 174.595 174.600 0.131 0.000 1.247 221 S CA -0.923 57.399 58.200 0.202 0.000 1.053 221 S CB 0.228 63.624 63.200 0.326 0.000 0.925 221 S HN 0.189 nan 8.310 nan 0.000 0.491 222 N N 3.118 121.877 118.700 0.098 0.000 2.399 222 N HA 0.151 4.891 4.740 -0.000 0.000 0.284 222 N C -0.311 175.232 175.510 0.056 0.000 1.283 222 N CA 0.099 53.186 53.050 0.062 0.000 0.972 222 N CB -0.158 38.357 38.487 0.047 0.000 1.328 222 N HN 0.650 nan 8.380 nan 0.000 0.486 223 Q N 1.124 120.965 119.800 0.069 0.000 2.475 223 Q HA -0.236 4.103 4.340 -0.000 0.000 0.280 223 Q C 1.085 177.128 176.000 0.072 0.000 1.234 223 Q CA 1.184 57.029 55.803 0.071 0.000 0.873 223 Q CB -1.698 27.062 28.738 0.037 0.000 1.256 223 Q HN 0.956 nan 8.270 nan 0.000 0.475 224 G N -2.955 105.906 108.800 0.102 0.000 2.254 224 G HA2 -0.162 3.797 3.960 -0.000 0.000 0.225 224 G HA3 -0.162 3.797 3.960 -0.000 0.000 0.225 224 G C 0.235 175.025 174.900 -0.183 0.000 1.003 224 G CA -0.221 44.825 45.100 -0.089 0.000 0.622 224 G HN 1.268 nan 8.290 nan 0.000 0.507 225 A N 0.954 123.720 122.820 -0.090 0.000 2.320 225 A HA 0.704 5.023 4.320 -0.000 0.000 0.287 225 A C 0.078 177.686 177.584 0.040 0.000 1.181 225 A CA -0.471 51.494 52.037 -0.120 0.000 0.831 225 A CB 0.134 19.106 19.000 -0.046 0.000 1.102 225 A HN 0.578 nan 8.150 nan 0.000 0.513 226 F N 1.604 121.568 119.950 0.023 0.000 2.572 226 F HA 0.269 4.796 4.527 -0.001 0.000 0.370 226 F C 1.625 177.435 175.800 0.018 0.000 1.103 226 F CA -0.062 57.942 58.000 0.007 0.000 1.286 226 F CB 0.279 39.269 39.000 -0.016 0.000 1.105 226 F HN 0.714 nan 8.300 nan 0.000 0.583 227 A N 1.942 124.883 122.820 0.202 0.000 2.125 227 A HA 0.051 4.370 4.320 -0.000 0.000 0.219 227 A C 0.952 178.593 177.584 0.096 0.000 1.156 227 A CA 1.536 53.638 52.037 0.108 0.000 0.671 227 A CB -0.223 18.811 19.000 0.057 0.000 0.794 227 A HN 0.531 nan 8.150 nan 0.000 0.459 228 S N -0.783 114.985 115.700 0.114 0.000 2.548 228 S HA 0.493 4.963 4.470 -0.000 0.000 0.278 228 S C -3.241 171.398 174.600 0.065 0.000 1.150 228 S CA -1.280 56.962 58.200 0.070 0.000 0.907 228 S CB 1.551 64.757 63.200 0.011 0.000 1.108 228 S HN 0.073 nan 8.310 nan 0.000 0.459 229 P HA 0.336 nan 4.420 nan 0.000 0.268 229 P C -0.880 176.319 177.300 -0.169 0.000 1.205 229 P CA -0.192 62.797 63.100 -0.185 0.000 0.771 229 P CB 0.347 31.717 31.700 -0.550 0.000 0.858 230 I N 1.842 122.315 120.570 -0.161 0.000 2.412 230 I HA 0.299 4.468 4.170 -0.000 0.000 0.296 230 I C 0.677 176.647 176.117 -0.245 0.000 0.987 230 I CA -0.829 60.357 61.300 -0.189 0.000 1.180 230 I CB 1.686 39.563 38.000 -0.206 0.000 1.340 230 I HN 0.325 nan 8.210 nan 0.000 0.455 231 Q N 4.387 124.038 119.800 -0.249 0.000 2.241 231 Q HA 0.602 4.941 4.340 -0.000 0.000 0.254 231 Q C -1.484 174.274 176.000 -0.404 0.000 0.917 231 Q CA -0.562 55.048 55.803 -0.321 0.000 0.919 231 Q CB 1.567 30.173 28.738 -0.221 0.000 1.237 231 Q HN 0.437 nan 8.270 nan 0.000 0.434 232 L N 1.843 122.637 121.223 -0.715 0.000 2.279 232 L HA 0.486 4.826 4.340 -0.000 0.000 0.262 232 L C -0.872 175.616 176.870 -0.636 0.000 1.019 232 L CA -0.448 53.960 54.840 -0.720 0.000 0.823 232 L CB 2.364 43.887 42.059 -0.894 0.000 1.358 232 L HN 0.675 nan 8.230 nan 0.000 0.432 233 Q N 0.541 120.189 119.800 -0.252 0.000 2.345 233 Q HA 0.572 4.912 4.340 -0.000 0.000 0.268 233 Q C -0.831 175.292 176.000 0.205 0.000 1.054 233 Q CA -0.822 54.982 55.803 0.001 0.000 0.835 233 Q CB 2.536 31.262 28.738 -0.020 0.000 1.339 233 Q HN 0.421 nan 8.270 nan 0.000 0.447 234 R N 0.459 121.112 120.500 0.256 0.000 2.531 234 R HA 0.311 4.651 4.340 -0.000 0.000 0.260 234 R C 1.201 177.564 176.300 0.105 0.000 1.144 234 R CA -0.488 55.721 56.100 0.182 0.000 1.171 234 R CB 0.566 30.929 30.300 0.105 0.000 1.199 234 R HN 0.524 nan 8.270 nan 0.000 0.594 235 R N 0.945 121.497 120.500 0.088 0.000 2.127 235 R HA -0.135 4.205 4.340 -0.000 0.000 0.238 235 R C 1.358 177.688 176.300 0.050 0.000 1.134 235 R CA 1.663 57.810 56.100 0.077 0.000 0.975 235 R CB -0.279 30.065 30.300 0.075 0.000 0.865 235 R HN 0.587 nan 8.270 nan 0.000 0.447 236 N N -0.530 118.196 118.700 0.043 0.000 2.398 236 N HA 0.010 4.750 4.740 -0.000 0.000 0.188 236 N C 1.072 176.600 175.510 0.030 0.000 1.122 236 N CA 1.010 54.078 53.050 0.030 0.000 0.866 236 N CB 0.694 39.195 38.487 0.024 0.000 0.970 236 N HN 0.287 nan 8.380 nan 0.000 0.462 237 G N -0.071 108.753 108.800 0.041 0.000 2.194 237 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.236 237 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.236 237 G C 0.014 174.939 174.900 0.041 0.000 0.987 237 G CA 0.281 45.400 45.100 0.032 0.000 0.635 237 G HN 0.802 nan 8.290 nan 0.000 0.520 238 S N 0.232 115.969 115.700 0.062 0.000 2.562 238 S HA 0.635 5.104 4.470 -0.000 0.000 0.281 238 S C 0.163 174.839 174.600 0.126 0.000 1.333 238 S CA 0.035 58.280 58.200 0.076 0.000 1.052 238 S CB 1.810 65.055 63.200 0.074 0.000 0.884 238 S HN 0.392 nan 8.310 nan 0.000 0.506 239 K N 1.635 122.088 120.400 0.089 0.000 2.118 239 K HA 0.696 5.016 4.320 -0.000 0.000 0.264 239 K C -0.378 176.323 176.600 0.168 0.000 1.000 239 K CA -0.426 55.892 56.287 0.052 0.000 0.929 239 K CB 0.530 33.015 32.500 -0.026 0.000 1.021 239 K HN 0.713 nan 8.250 nan 0.000 0.463 240 F N -2.618 117.314 119.950 -0.029 0.000 2.641 240 F HA 0.575 5.102 4.527 -0.000 0.000 0.308 240 F C -0.799 174.974 175.800 -0.045 0.000 1.105 240 F CA -1.029 56.959 58.000 -0.020 0.000 0.964 240 F CB 1.289 40.283 39.000 -0.011 0.000 1.294 240 F HN 0.266 nan 8.300 nan 0.000 0.442 241 S N 1.431 117.162 115.700 0.051 0.000 2.578 241 S HA 0.788 5.258 4.470 -0.000 0.000 0.283 241 S C -0.720 173.815 174.600 -0.109 0.000 1.195 241 S CA -0.734 57.361 58.200 -0.176 0.000 1.050 241 S CB 1.835 64.863 63.200 -0.287 0.000 1.012 241 S HN 0.568 nan 8.310 nan 0.000 0.511 242 V N 2.545 122.306 119.914 -0.254 0.000 2.604 242 V HA 0.383 4.503 4.120 -0.000 0.000 0.305 242 V C -0.888 175.093 176.094 -0.189 0.000 1.043 242 V CA -0.483 61.791 62.300 -0.042 0.000 0.888 242 V CB 1.352 33.242 31.823 0.112 0.000 0.995 242 V HN 1.005 nan 8.190 nan 0.000 0.429 243 Y N 0.982 121.280 120.300 -0.004 0.000 2.589 243 Y HA 0.347 4.897 4.550 -0.000 0.000 0.271 243 Y C 0.779 176.351 175.900 -0.547 0.000 1.107 243 Y CA -0.475 57.559 58.100 -0.109 0.000 1.273 243 Y CB 0.672 39.090 38.460 -0.068 0.000 1.266 243 Y HN 0.636 nan 8.280 nan 0.000 0.504 244 D N -0.964 119.197 120.400 -0.398 0.000 2.342 244 D HA 0.239 4.879 4.640 -0.000 0.000 0.243 244 D C 0.660 176.566 176.300 -0.657 0.000 1.019 244 D CA -0.303 53.330 54.000 -0.613 0.000 0.864 244 D CB 2.508 43.141 40.800 -0.279 0.000 1.315 244 D HN -0.097 nan 8.370 nan 0.000 0.468 245 V N 2.772 122.281 119.914 -0.675 0.000 2.688 245 V HA -0.211 3.909 4.120 -0.000 0.000 0.256 245 V C 1.762 177.764 176.094 -0.154 0.000 1.084 245 V CA 2.661 64.780 62.300 -0.301 0.000 1.103 245 V CB -0.714 30.914 31.823 -0.324 0.000 0.688 245 V HN 0.748 nan 8.190 nan 0.000 0.480 246 S N 0.732 116.324 115.700 -0.181 0.000 2.372 246 S HA -0.248 4.222 4.470 -0.000 0.000 0.227 246 S C 1.886 176.469 174.600 -0.028 0.000 1.044 246 S CA 1.975 60.120 58.200 -0.092 0.000 1.050 246 S CB -0.708 62.439 63.200 -0.089 0.000 0.901 246 S HN 0.529 nan 8.310 nan 0.000 0.447 247 I N 1.837 122.398 120.570 -0.015 0.000 2.394 247 I HA 0.005 4.175 4.170 -0.000 0.000 0.251 247 I C 2.240 178.399 176.117 0.070 0.000 1.136 247 I CA 0.924 62.246 61.300 0.036 0.000 1.425 247 I CB -1.311 36.730 38.000 0.069 0.000 1.079 247 I HN 0.342 nan 8.210 nan 0.000 0.425 248 L N -0.103 121.173 121.223 0.088 0.000 2.418 248 L HA -0.011 4.329 4.340 -0.000 0.000 0.218 248 L C 2.460 179.406 176.870 0.125 0.000 1.125 248 L CA 0.313 55.233 54.840 0.133 0.000 0.835 248 L CB -0.218 41.958 42.059 0.196 0.000 0.953 248 L HN 0.109 nan 8.230 nan 0.000 0.454 249 I N 1.316 121.938 120.570 0.086 0.000 2.118 249 I HA -0.232 3.938 4.170 -0.000 0.000 0.241 249 I C -0.246 175.930 176.117 0.098 0.000 1.070 249 I CA 1.643 62.993 61.300 0.084 0.000 1.327 249 I CB -1.446 36.585 38.000 0.052 0.000 1.034 249 I HN 0.275 nan 8.210 nan 0.000 0.405 250 P HA 0.039 nan 4.420 nan 0.000 0.249 250 P C 1.353 178.742 177.300 0.149 0.000 1.229 250 P CA 0.815 63.980 63.100 0.107 0.000 0.788 250 P CB 0.320 32.073 31.700 0.088 0.000 1.072 251 I N -0.415 120.256 120.570 0.167 0.000 2.681 251 I HA 0.157 4.327 4.170 -0.000 0.000 0.247 251 I C 1.679 177.991 176.117 0.325 0.000 1.091 251 I CA -0.259 61.173 61.300 0.221 0.000 1.442 251 I CB -0.549 37.540 38.000 0.148 0.000 1.219 251 I HN -0.066 nan 8.210 nan 0.000 0.451 252 I N 0.163 120.926 120.570 0.323 0.000 2.713 252 I HA 0.341 4.511 4.170 -0.000 0.000 0.300 252 I C 0.909 177.146 176.117 0.201 0.000 1.009 252 I CA 0.144 61.659 61.300 0.359 0.000 1.305 252 I CB 1.892 40.093 38.000 0.336 0.000 1.430 252 I HN 0.157 nan 8.210 nan 0.000 0.546 253 A N 6.282 129.178 122.820 0.127 0.000 1.935 253 A HA 0.442 4.762 4.320 -0.000 0.000 0.202 253 A C 0.157 177.782 177.584 0.068 0.000 1.772 253 A CA -0.081 52.003 52.037 0.078 0.000 1.013 253 A CB -0.039 18.986 19.000 0.042 0.000 1.077 253 A HN 0.522 nan 8.150 nan 0.000 0.565 254 L N 0.333 121.596 121.223 0.066 0.000 2.331 254 L HA 0.695 5.034 4.340 -0.000 0.000 0.275 254 L C -0.388 176.646 176.870 0.273 0.000 1.022 254 L CA -0.272 54.646 54.840 0.131 0.000 0.812 254 L CB 1.789 43.907 42.059 0.099 0.000 1.257 254 L HN 0.538 nan 8.230 nan 0.000 0.435 255 M N 2.413 122.125 119.600 0.186 0.000 2.326 255 M HA 0.405 4.884 4.480 -0.000 0.000 0.292 255 M C -1.349 174.905 176.300 -0.077 0.000 1.081 255 M CA -0.549 54.741 55.300 -0.016 0.000 0.919 255 M CB 2.242 34.795 32.600 -0.078 0.000 1.634 255 M HN 0.355 nan 8.290 nan 0.000 0.451 256 V N 4.901 124.550 119.914 -0.442 0.000 2.811 256 V HA 0.127 4.247 4.120 -0.000 0.000 0.302 256 V C -1.038 174.974 176.094 -0.136 0.000 1.063 256 V CA 0.087 62.235 62.300 -0.254 0.000 1.088 256 V CB 0.964 32.485 31.823 -0.503 0.000 0.982 256 V HN 0.824 nan 8.190 nan 0.000 0.485 257 Y N 5.987 126.216 120.300 -0.118 0.000 2.465 257 Y HA 0.318 4.868 4.550 -0.001 0.000 0.331 257 Y C 0.933 176.769 175.900 -0.108 0.000 1.102 257 Y CA 0.400 58.444 58.100 -0.094 0.000 1.358 257 Y CB 0.802 39.228 38.460 -0.056 0.000 1.213 257 Y HN 0.765 nan 8.280 nan 0.000 0.525 258 R N 2.016 122.269 120.500 -0.411 0.000 2.756 258 R HA 0.347 4.687 4.340 -0.000 0.000 0.170 258 R C -0.810 175.278 176.300 -0.353 0.000 0.800 258 R CA 0.522 56.458 56.100 -0.273 0.000 1.052 258 R CB 0.032 30.190 30.300 -0.236 0.000 1.437 258 R HN 0.644 nan 8.270 nan 0.000 0.607 259 C N 0.400 119.387 119.300 -0.522 0.000 2.595 259 C HA 0.876 5.336 4.460 -0.000 0.000 0.338 259 C C 0.005 174.662 174.990 -0.554 0.000 1.219 259 C CA -1.269 57.515 59.018 -0.389 0.000 1.811 259 C CB 1.578 29.179 27.740 -0.231 0.000 2.313 259 C HN 0.554 nan 8.230 nan 0.000 0.499 260 A N 1.978 124.665 122.820 -0.221 0.000 2.340 260 A HA 0.635 4.955 4.320 -0.000 0.000 0.268 260 A C -2.457 175.085 177.584 -0.071 0.000 1.100 260 A CA -0.729 51.277 52.037 -0.052 0.000 0.803 260 A CB -0.533 18.505 19.000 0.064 0.000 1.043 260 A HN 0.749 nan 8.150 nan 0.000 0.488 261 P HA 0.226 nan 4.420 nan 0.000 0.265 261 P C -2.203 175.084 177.300 -0.022 0.000 1.187 261 P CA -0.291 62.794 63.100 -0.025 0.000 0.766 261 P CB -0.243 31.470 31.700 0.021 0.000 0.820 262 P HA 0.116 nan 4.420 nan 0.000 0.271 262 P C -2.293 175.004 177.300 -0.005 0.000 1.238 262 P CA -0.901 62.182 63.100 -0.028 0.000 0.794 262 P CB -1.013 30.660 31.700 -0.045 0.000 0.959 263 P HA -0.057 nan 4.420 nan 0.000 0.250 263 P C 0.457 177.775 177.300 0.030 0.000 1.161 263 P CA 1.319 64.428 63.100 0.015 0.000 0.863 263 P CB -0.402 31.306 31.700 0.013 0.000 0.827 264 S N 3.382 119.105 115.700 0.039 0.000 3.790 264 S HA -0.293 4.177 4.470 -0.000 0.000 0.628 264 S C 0.526 175.182 174.600 0.093 0.000 2.348 264 S CA 1.376 59.615 58.200 0.065 0.000 3.927 264 S CB -1.567 61.673 63.200 0.067 0.000 0.236 264 S HN 0.581 nan 8.310 nan 0.000 0.953 265 S N -0.471 115.336 115.700 0.179 0.000 3.641 265 S HA -0.227 4.242 4.470 -0.000 0.000 0.346 265 S C -0.031 174.674 174.600 0.176 0.000 1.074 265 S CA 1.487 59.835 58.200 0.245 0.000 1.026 265 S CB -1.091 62.145 63.200 0.059 0.000 0.908 265 S HN 0.850 nan 8.310 nan 0.000 0.479 266 Q N 0.666 120.631 119.800 0.274 0.000 3.170 266 Q HA 0.576 4.916 4.340 -0.000 0.000 0.346 266 Q C -0.258 175.921 176.000 0.297 0.000 1.333 266 Q CA -0.158 55.756 55.803 0.184 0.000 0.958 266 Q CB -0.309 28.503 28.738 0.124 0.000 1.600 266 Q HN 0.613 nan 8.270 nan 0.000 0.482 267 F N 0.000 119.950 119.950 0.000 0.000 2.286 267 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 267 F CA 0.000 58.002 58.000 0.003 0.000 1.383 267 F CB 0.000 39.002 39.000 0.003 0.000 1.145 267 F HN 0.000 nan 8.300 nan 0.000 0.574